5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 367884
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)cc(c1C)C)N
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H26N4O3S/c1-4-14-10-21-22-18(14)15-6-5-7-23(11-15)19(24)16-8-12(2)13(3)17(9-16)27(20,25)26/h8-10,15H,4-7,11H2,1-3H3,(H,21,22)(H2,20,25,26)
• InChIKey: IJMMCLJODLCJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
• 别名: 5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3209343
• LogD (pH = 7.4): 2.3204339
• Log P: 2.3210793
• 摩尔折射率: 107.141 cm^3
• 极化性: 40.481403 Å^3
• 极化表面积: 109.15 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: 1.51
• LOG S: -3.34
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4