A0070445 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide

A0070445 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide
A0070445 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070445
N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

A0070445

Molecular Formula

C27H25FN6O3S2 (C27 H25 FN6 O3 S2)

Compound Name

N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide

IUPAC name

N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-124-triazol-3-yl]methyl}-3-methoxybenzamide

SMILES

Cn1c(SCC(N(C(C2)c(cc3)ccc3F)N=C2c2cccs2)=O)nnc1CNC(c1cc(OC)ccc1)=O

InChI

InChI=1S/C27H25FN6O3S2/c1-33-24(15-29-26(36)18-5-3-6-20(13-18)37-2)30-31-27(33)39-16-25(35)34-22(17-8-10-19(28)11-9-17)14-21(32-34)23-7-4-12-38-23/h3-13,22H,14-16H2,1-2H3,(H,29,36)/t22-/m1/s1

InChI Key

JIULFZVBJDORCI-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD02650119

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

564.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.008

Distribution Coefficient, logD

4.008

Water Solubility, LogSw

-4.22

Polar Surface Area

85.894

Acid Dissociation Constant (pKa)

13.14

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with A0070445 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0070445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070445
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of A0070445 available by request