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

• ChemBase编号: 376874
• 分子式: C18H16ClN7O
• 平均质量: 381.81894
• 单一同位素质量: 381.11048585
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCn1cnnc1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCn1cnnc1
• InChI: InChI=1S/C18H16ClN7O/c1-25-16(13-4-2-3-5-14(13)19)24-15-8-12(9-21-17(15)25)18(27)20-6-7-26-10-22-23-11-26/h2-5,8-11H,6-7H2,1H3,(H,20,27)
• InChIKey: JEVMJRLWCVWFHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.396342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2822464
• LogD (pH = 7.4): 1.282572
• Log P: 1.2825762
• 摩尔折射率: 113.6991 cm^3
• 极化性: 39.064404 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: 0.98
• LOG S: -3.54
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5