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编号: 648577
• 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)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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1119335
• LogD (pH = 7.4): 2.1120915
• Log P: 2.1120937
• 摩尔折射率: 128.2589 cm^3
• 极化性: 40.813213 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 1.23
• LOG S: -4.11
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5