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

• ChemBase编号: 714706
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c12c(c(nn1C)C)C(CC(=O)N2)c1ccc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C1CC(=O)Nc2c1c(C)nn2C)C
• InChI: InChI=1S/C18H23N3O/c1-11(2)9-13-5-7-14(8-6-13)15-10-16(22)19-18-17(15)12(3)20-21(18)4/h5-8,11,15H,9-10H2,1-4H3,(H,19,22)
• InChIKey: PGKIHNTVRNLBCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.277094
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2750564
• LogD (pH = 7.4): 3.2755344
• Log P: 3.275541
• 摩尔折射率: 100.3695 cm^3
• 极化性: 33.53055 Å^3
• 极化表面积: 46.92 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: 3.6
• LOG S: -4.44
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3