3-(4-methylphenyl)-N-[2-(2-methylpropanesulfonyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 829427
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H23N3O3S/c1-12(2)11-24(22,23)9-8-18-17(21)16-10-15(19-20-16)14-6-4-13(3)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: SUUJDMKZDOTGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-N-[2-(2-methylpropanesulfonyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methylphenyl)-N-[2-(2-methylpropanesulfonyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.439342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8943592
• LogD (pH = 7.4): 1.8905772
• Log P: 1.8944293
• 摩尔折射率: 95.132 cm^3
• 极化性: 37.908947 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.89
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7