1-methyl-3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indole

• ChemBase编号: 820051
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccccc2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-25-13-17(16-9-5-6-10-20(16)25)22(27)26-12-11-19-18(14-26)21(24-23-19)15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3,(H,23,24)
• InChIKey: FWBMVEBLXCZLRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indole
• IUPAC传统名: 1-methyl-3-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}indole
• 别名: 5-[(1-methyl-1H-indol-3-yl)carbonyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.066698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3865042
• LogD (pH = 7.4): 3.386596
• Log P: 3.3865972
• 摩尔折射率: 107.2747 cm^3
• 极化性: 42.342564 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.95
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2