1-cyclohexyl-4-[4-(dimethylamino)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 502422
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c12c(cnn1C1CCCCC1)C(CC(=O)N2)c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)N(C)C)c2c(N1)n(nc2)C1CCCCC1
• InChI: InChI=1S/C20H26N4O/c1-23(2)15-10-8-14(9-11-15)17-12-19(25)22-20-18(17)13-21-24(20)16-6-4-3-5-7-16/h8-11,13,16-17H,3-7,12H2,1-2H3,(H,22,25)
• InChIKey: JAJAUINRTWZRAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.267454
• LogD (pH = 7.4): 3.3605804
• Log P: 3.3619075
• 摩尔折射率: 112.429 cm^3
• 极化性: 37.78146 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.57
• LOG S: -4.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3