3-methyl-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 648658
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c12c(C(c3nc(n4c3cccc4)C)CC(=O)N2)c(nn1c1ccccc1)C
• Canonical SMILES: O=C1Nc2n(nc(c2C(C1)c1nc(n2c1cccc2)C)C)c1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-13-19-16(20-17-10-6-7-11-25(17)14(2)22-20)12-18(27)23-21(19)26(24-13)15-8-4-3-5-9-15/h3-11,16H,12H2,1-2H3,(H,23,27)
• InChIKey: XCPVFORVBDEPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-methyl-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-methyl-4-(3-methylimidazo[1,5-a]pyridin-1-yl)-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.945164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46020254
• LogD (pH = 7.4): 1.4104462
• Log P: 1.9350293
• 摩尔折射率: 105.3575 cm^3
• 极化性: 40.150433 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2