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

• ChemBase编号: 375051
• 分子式: C19H16ClN5OS
• 平均质量: 397.88124
• 单一同位素质量: 397.07640884
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCc1nccs1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCc1nccs1
• InChI: InChI=1S/C19H16ClN5OS/c1-25-17(13-4-2-3-5-14(13)20)24-15-10-12(11-23-18(15)25)19(26)22-7-6-16-21-8-9-27-16/h2-5,8-11H,6-7H2,1H3,(H,22,26)
• InChIKey: BFMWAUMRTPYQMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.029104
• LogD (pH = 7.4): 3.0295405
• Log P: 3.029546
• 摩尔折射率: 115.3898 cm^3
• 极化性: 40.89826 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.15
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5