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

• ChemBase ID: 648577
• Molecular Formular: C19H18ClN7O
• Molecular Mass: 395.84552
• Monoisotopic Mass: 395.12613591
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCc1ncnn1C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCc1ncnn1C
• InChI: InChI=1S/C19H18ClN7O/c1-26-17(13-5-3-4-6-14(13)20)25-15-9-12(10-22-18(15)26)19(28)21-8-7-16-23-11-24-27(16)2/h3-6,9-11H,7-8H2,1-2H3,(H,21,28)
• InChIKey: IQDNNOBAAKVMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.41221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1119335
• LogD (pH = 7.4): 2.1120915
• Log P: 2.1120937
• Molar Refractivity: 128.2589 cm^3
• Polarizability: 40.813213 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -4.11
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5