N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase ID: 485881
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCCc1c([nH]c2c1cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)c1nnc3n1CCCC3)c([nH]2)C
• InChI: InChI=1S/C18H20ClN5O/c1-11-13(14-10-12(19)5-6-15(14)21-11)7-8-20-18(25)17-23-22-16-4-2-3-9-24(16)17/h5-6,10,21H,2-4,7-9H2,1H3,(H,20,25)
• InChIKey: CWHRPVAUCXMRHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• Synonyms: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2799282
• LogD (pH = 7.4): 2.2799978
• Log P: 2.2800002
• Molar Refractivity: 99.9236 cm^3
• Polarizability: 37.696583 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -4.27
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4