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

• ChemBase编号: 408027
• 分子式: C18H16ClN7O2
• 平均质量: 397.81834
• 单一同位素质量: 397.10540047
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCc1[nH]c(=O)[nH]n1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H16ClN7O2/c1-26-15(11-4-2-3-5-12(11)19)22-13-8-10(9-21-16(13)26)17(27)20-7-6-14-23-18(28)25-24-14/h2-5,8-9H,6-7H2,1H3,(H,20,27)(H2,23,24,25,28)
• InChIKey: UESXSPQEJVBALP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.554795
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7141726
• LogD (pH = 7.4): 1.687473
• Log P: 1.7145844
• 摩尔折射率: 112.8483 cm^3
• 极化性: 39.594513 Å^3
• 极化表面积: 113.3 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: 3
• Log P: 0.3
• LOG S: -3.67
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 5