4-[4-(dimethylamino)phenyl]-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 709994
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccc(cc1)N(C)C)c1ccccc1
• InChI: InChI=1S/C20H20N4O/c1-24(2)15-10-8-13(9-11-15)16-12-17(25)21-20-18(16)19(22-23-20)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H2,21,22,23,25)
• InChIKey: FEODVWQKWMRBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)phenyl]-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[4-(dimethylamino)phenyl]-3-phenyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[4-(dimethylamino)phenyl]-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.299435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4169536
• LogD (pH = 7.4): 3.5099757
• Log P: 3.5113537
• 摩尔折射率: 102.2727 cm^3
• 极化性: 38.5117 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 4.0
• LOG S: -5.04
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3