A0070942 Screening compound: N-{[4-benzyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide

A0070942 Screening compound: N-{[4-benzyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide
A0070942 Screening compound: N-{[4-benzyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070942
N-{[4-benzyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-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

A0070942

Molecular Formula

C34H32N6O3S2 (C34 H32 N6 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c4cc(OC)ccc4)=O)n3Cc3ccccc3)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C34H32N6O3S2/c1-23-13-15-25(16-14-23)29-19-28(30-12-7-17-44-30)38-40(29)32(41)22-45-34-37-36-31(39(34)21-24-8-4-3-5-9-24)20-35-33(42)26-10-6-11-27(18-26)43-2/h3-18,29H,19-22H2,1-2H3,(H,35,42)/t29-/m1/s1

InChI Key

FBDJXEGRGQVTCS-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD04449299

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

636.8

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.181

Distribution Coefficient, logD

6.181

Water Solubility, LogSw

-5.50

Polar Surface Area

84.813

Acid Dissociation Constant (pKa)

13.14

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

References: we are preparing a list of scientific research reports with A0070942 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070942
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070942
  • 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 A0070942 available by request