4-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 787771
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1ccc(S(=O)(=O)NC)cc1
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C17H20N4O3S/c1-18-25(23,24)12-7-5-10(6-8-12)13-9-14(22)19-17-15(13)16(20-21-17)11-3-2-4-11/h5-8,11,13,18H,2-4,9H2,1H3,(H2,19,20,21,22)
• InChIKey: HGEDYAITGGLUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{3-cyclobutyl-6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}-N-methylbenzenesulfonamide
• 别名: 4-(3-cyclobutyl-6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.158767
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7336514
• LogD (pH = 7.4): 1.7330171
• Log P: 1.7336895
• 摩尔折射率: 96.8291 cm^3
• 极化性: 36.43997 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 1.79
• LOG S: -3.35
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3