2-(2-chlorophenyl)-3-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 573717
• Molecular Formular: C18H16ClN7O
• Molecular Mass: 381.81894
• Monoisotopic Mass: 381.11048585
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1nc([nH]n1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H16ClN7O/c1-10-22-15(25-24-10)9-21-18(27)11-7-14-17(20-8-11)26(2)16(23-14)12-5-3-4-6-13(12)19/h3-8H,9H2,1-2H3,(H,21,27)(H,22,24,25)
• InChIKey: WPFXAKLIZJDMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-3-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-(2-chlorophenyl)-3-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-(2-chlorophenyl)-3-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.04521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3522763
• LogD (pH = 7.4): 2.3433414
• Log P: 2.3527908
• Molar Refractivity: 112.9679 cm^3
• Polarizability: 38.97697 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -3.58
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4