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

• ChemBase编号: 445159
• 分子式: C19H18ClN7O
• 平均质量: 395.84552
• 单一同位素质量: 395.12613591
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCc1nnc([nH]1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C19H18ClN7O/c1-11-23-16(26-25-11)7-8-21-19(28)12-9-15-18(22-10-12)27(2)17(24-15)13-5-3-4-6-14(13)20/h3-6,9-10H,7-8H2,1-2H3,(H,21,28)(H,23,25,26)
• InChIKey: VKQBDBOANWHVLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.413878
• LogD (pH = 7.4): 1.4146717
• Log P: 1.4148964
• 摩尔折射率: 117.7931 cm^3
• 极化性: 40.82507 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -4.11
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5