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

• ChemBase编号: 389207
• 分子式: C17H17ClN4O3S
• 平均质量: 392.85988
• 单一同位素质量: 392.0709891
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCS(=O)(=O)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCS(=O)(=O)C
• InChI: InChI=1S/C17H17ClN4O3S/c1-22-15(12-5-3-4-6-13(12)18)21-14-9-11(10-20-16(14)22)17(23)19-7-8-26(2,24)25/h3-6,9-10H,7-8H2,1-2H3,(H,19,23)
• InChIKey: CGNYCBJDRRKULZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0157357
• LogD (pH = 7.4): 1.0157927
• Log P: 1.0157936
• 摩尔折射率: 109.6098 cm^3
• 极化性: 39.569386 Å^3
• 极化表面积: 93.95 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: 0.88
• LOG S: -2.86
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 5