1-phenyl-3-(propan-2-yl)-4-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 491075
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c12c(n(nc1C(C)C)c1ccccc1)NC(=O)CC2c1ncccc1
• Canonical SMILES: O=C1CC(c2ccccn2)c2c(N1)n(nc2C(C)C)c1ccccc1
• InChI: InChI=1S/C20H20N4O/c1-13(2)19-18-15(16-10-6-7-11-21-16)12-17(25)22-20(18)24(23-19)14-8-4-3-5-9-14/h3-11,13,15H,12H2,1-2H3,(H,22,25)
• InChIKey: PYNWSZJFHJGCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-(propan-2-yl)-4-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-isopropyl-1-phenyl-4-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-isopropyl-1-phenyl-4-pyridin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.936529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3837113
• LogD (pH = 7.4): 3.3994486
• Log P: 3.3996544
• 摩尔折射率: 97.6826 cm^3
• 极化性: 37.540936 Å^3
• 极化表面积: 59.81 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: 3.02
• LOG S: -3.11
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3