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

• ChemBase ID: 517493
• Molecular Formular: C21H17ClN4O2
• Molecular Mass: 392.83828
• Monoisotopic Mass: 392.10400348
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1ccc(cc1)O)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: Oc1ccc(cc1)CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C21H17ClN4O2/c1-26-19(16-4-2-3-5-17(16)22)25-18-10-14(12-23-20(18)26)21(28)24-11-13-6-8-15(27)9-7-13/h2-10,12,27H,11H2,1H3,(H,24,28)
• InChIKey: UXHZUUXKIYZRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.489066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7569067
• LogD (pH = 7.4): 3.7535052
• Log P: 3.7570088
• Molar Refractivity: 118.1359 cm^3
• Polarizability: 41.867996 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.56
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4