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

• ChemBase编号: 517493
• 分子式: C21H17ClN4O2
• 平均质量: 392.83828
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-[(4-hydroxyphenyl)methyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-[(4-hydroxyphenyl)methyl]-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-(4-hydroxybenzyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.489066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7569067
• LogD (pH = 7.4): 3.7535052
• Log P: 3.7570088
• 摩尔折射率: 118.1359 cm^3
• 极化性: 41.867996 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.56
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4