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

• ChemBase编号: 614897
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1n[nH]c(c1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C19H17ClN6O/c1-11-7-13(25-24-11)10-22-19(27)12-8-16-18(21-9-12)26(2)17(23-16)14-5-3-4-6-15(14)20/h3-9H,10H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: WKLCIQJVRCPCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.28

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.035615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6455686
• LogD (pH = 7.4): 2.6457884
• Log P: 2.6457913
• 摩尔折射率: 114.4699 cm^3
• 极化性: 39.842167 Å^3
• 极化表面积: 88.49 Å^2