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

• ChemBase编号: 575417
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C16H21N3O4S/c1-11(2)10-24(22,23)8-7-17-16(21)15-9-14(18-19-15)12-3-5-13(20)6-4-12/h3-6,9,11,20H,7-8,10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: RUIBZLOJCZYDLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.149579
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0773243
• LogD (pH = 7.4): 1.0698695
• Log P: 1.0774425
• 摩尔折射率: 92.0717 cm^3
• 极化性: 36.764435 Å^3
• 极化表面积: 112.15 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: 5
• 质子供体: 3
• Log P: 0.1
• LOG S: -2.58
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 7