2,3-dimethyl-5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 713288
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(S(=O)(=O)N)c(c(c2)C)C)C1)C(C)C
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-10(2)17-14-9-22(6-5-15(14)20-21-17)18(23)13-7-11(3)12(4)16(8-13)26(19,24)25/h7-8,10H,5-6,9H2,1-4H3,(H,20,21)(H2,19,24,25)
• InChIKey: BMVWKCGSKAOEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 5-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dimethylbenzenesulfonamide
• 别名: 5-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0383546
• LogD (pH = 7.4): 2.038199
• Log P: 2.0388494
• 摩尔折射率: 102.5605 cm^3
• 极化性: 38.640686 Å^3
• 极化表面积: 109.15 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: 2
• Log P: 1.8
• LOG S: -3.48
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 3