3-tert-butyl-4-(4-methanesulfonylphenyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 514825
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)S(=O)(=O)C)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-18(2,3)16-15-13(10-14(22)19-17(15)21(4)20-16)11-6-8-12(9-7-11)25(5,23)24/h6-9,13H,10H2,1-5H3,(H,19,22)
• InChIKey: CPTKIMQFAJRPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-(4-methanesulfonylphenyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-4-(4-methanesulfonylphenyl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-1-methyl-4-[4-(methylsulfonyl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.261346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2255747
• LogD (pH = 7.4): 2.2258046
• Log P: 2.2258081
• 摩尔折射率: 109.2837 cm^3
• 极化性: 37.764114 Å^3
• 极化表面积: 81.06 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.77
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 3