4-(1,3-diphenyl-1H-pyrazol-4-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 337242
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c12c(NC(=O)CC1c1c(nn(c1)c1ccccc1)c1ccccc1)n(nc2)C
• Canonical SMILES: O=C1CC(c2cn(nc2c2ccccc2)c2ccccc2)c2c(N1)n(C)nc2
• InChI: InChI=1S/C22H19N5O/c1-26-22-18(13-23-26)17(12-20(28)24-22)19-14-27(16-10-6-3-7-11-16)25-21(19)15-8-4-2-5-9-15/h2-11,13-14,17H,12H2,1H3,(H,24,28)
• InChIKey: PBUYWLACKHVOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-diphenyl-1H-pyrazol-4-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(1,3-diphenylpyrazol-4-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1,3-diphenyl-1H-pyrazol-4-yl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.286526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5733974
• LogD (pH = 7.4): 3.5734856
• Log P: 3.5734873
• 摩尔折射率: 120.1121 cm^3
• 极化性: 42.53884 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.45
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3