8020-4044 Screening compound: N~3~-{1-[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]-1-methylethyl}-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-3-carboxamide

8020-4044 Screening compound: N~3~-{1-[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]-1-methylethyl}-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-3-carboxamide
8020-4044 Screening compound: N~3~-{1-[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]-1-methylethyl}-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-4044
N~3~-{1-[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]-1-methylethyl}-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-3-carboxamide

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

8020-4044

Molecular Formula

C25H25ClN6O3 (C25 H25 ClN6 O3)

Compound Name

N~3~-{1-[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]-1-methylethyl}-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-3-carboxamide

IUPAC name

N-(2-{1-[(4-chlorophenyl)methyl]-1H-123-triazol-4-yl}propan-2-yl)-4-(23-dihydro-14-benzodioxin-6-yl)-1-methyl-1H-pyrazole-3-carboxamide

SMILES

CC(C)(c1cn(Cc(cc2)ccc2Cl)nn1)NC(c1nn(C)cc1-c(cc1)cc2c1OCCO2)=O

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.870

Distribution Coefficient, logD

2.870

Water Solubility, LogSw

-3.63

Polar Surface Area

81.085

Acid Dissociation Constant (pKa)

15.51

Base Dissociation Constant (pKb)

1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

8020-4044 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8020-4044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-4044?
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What is the minimum amount of 8020-4044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-4044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-4044
  • 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 8020-4044 available by request