C066-4179 Screening compound: 4-propyl-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)cyclohexane-1-carboxamide

C066-4179 Screening compound: 4-propyl-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)cyclohexane-1-carboxamide
C066-4179 Screening compound: 4-propyl-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)cyclohexane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-4179
4-propyl-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)cyclohexane-1-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

C066-4179

Molecular Formula

C23H32N4O (C23 H32 N4 O)

Compound Name

4-propyl-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)cyclohexane-1-carboxamide

IUPAC name

4-propyl-N-(4-{5H6H7H8H9H-[124]triazolo[43-a]azepin-3-yl}phenyl)cyclohexane-1-carboxamide

SMILES

CCCC(CC1)CCC1C(Nc(cc1)ccc1-c1nnc2n1CCCCC2)=O

InChI

InChI=1S/C23H32N4O/c1-2-6-17-8-10-19(11-9-17)23(28)24-20-14-12-18(13-15-20)22-26-25-21-7-4-3-5-16-27(21)22/h12-15,17,19H,2-11,16H2,1H3,(H,24,28)

InChI Key

IOLRTLIPGFVZAL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14715917

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.885

Distribution Coefficient, logD

4.885

Water Solubility, LogSw

-4.44

Polar Surface Area

48.546

Acid Dissociation Constant (pKa)

12.51

Base Dissociation Constant (pKb)

4.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.90

C066-4179 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C066-4179 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-4179?
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What is the minimum amount of C066-4179 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-4179
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-4179
  • 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 C066-4179 available by request