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

• ChemBase编号: 551413
• 分子式: C20H19ClN6O
• 平均质量: 394.85746
• 单一同位素质量: 394.13088694
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1cn(nc1)CC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN6O/c1-3-27-12-13(10-24-27)9-23-20(28)14-8-17-19(22-11-14)26(2)18(25-17)15-6-4-5-7-16(15)21/h4-8,10-12H,3,9H2,1-2H3,(H,23,28)
• InChIKey: KVSGHEUIXRNJRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2812805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8451087
• LogD (pH = 7.4): 2.8452404
• Log P: 2.845242
• 摩尔折射率: 129.807 cm^3
• 极化性: 41.67854 Å^3
• 极化表面积: 77.63 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: 2.32
• LOG S: -4.8
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5