N-methyl-4-{3-methyl-6-oxo-1-propyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}benzene-1-sulfonamide

• ChemBase编号: 610423
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c12c(c(nn1CCC)C)C(CC(=O)N2)c1ccc(S(=O)(=O)NC)cc1
• Canonical SMILES: CCCn1nc(c2c1NC(=O)CC2c1ccc(cc1)S(=O)(=O)NC)C
• InChI: InChI=1S/C17H22N4O3S/c1-4-9-21-17-16(11(2)20-21)14(10-15(22)19-17)12-5-7-13(8-6-12)25(23,24)18-3/h5-8,14,18H,4,9-10H2,1-3H3,(H,19,22)
• InChIKey: MMRZKTKMLLIPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{3-methyl-6-oxo-1-propyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{3-methyl-6-oxo-1-propyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}benzenesulfonamide
• 别名: N-methyl-4-(3-methyl-6-oxo-1-propyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.178244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2945416
• LogD (pH = 7.4): 1.2943541
• Log P: 1.2950003
• 摩尔折射率: 107.9049 cm^3
• 极化性: 37.079 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.91
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4