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

• ChemBase编号: 430035
• 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)NCc1c(n(nc1)C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCc1cnn(c1C)C
• InChI: InChI=1S/C20H19ClN6O/c1-12-14(11-24-27(12)3)10-23-20(28)13-8-17-19(22-9-13)26(2)18(25-17)15-6-4-5-7-16(15)21/h4-9,11H,10H2,1-3H3,(H,23,28)
• InChIKey: RTFFKGWFMPBACQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6876981
• LogD (pH = 7.4): 2.6879916
• Log P: 2.6879954
• 摩尔折射率: 130.2081 cm^3
• 极化性: 41.600697 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.85
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4