2-(2-chlorophenyl)-3-methyl-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3H-imidazo[4,5-b]pyridine

• ChemBase编号: 614939
• 分子式: C20H17ClN6O
• 平均质量: 392.84158
• 单一同位素质量: 392.11523687
• SMILES: c1(n(c2c(n1)cc(C(=O)N1Cc3c(n[nH]c3)CC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H17ClN6O/c1-26-18(14-4-2-3-5-15(14)21)24-17-8-12(9-22-19(17)26)20(28)27-7-6-16-13(11-27)10-23-25-16/h2-5,8-10H,6-7,11H2,1H3,(H,23,25)
• InChIKey: JNAVUVRMTZRMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3H-imidazo[4,5-b]pyridine
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}imidazo[4,5-b]pyridine
• 别名: 5-{[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridin-6-yl]carbonyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.658034
• LogD (pH = 7.4): 2.6581445
• Log P: 2.6581461
• 摩尔折射率: 117.4709 cm^3
• 极化性: 41.031734 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.86
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2