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

• ChemBase编号: 659045
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H20N4O4S/c21-13-5-3-12(4-6-13)14-11-15(19-18-14)16(22)17-7-10-25(23,24)20-8-1-2-9-20/h3-6,11,21H,1-2,7-10H2,(H,17,22)(H,18,19)
• InChIKey: ZGMOBIYIZBKZEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.149558
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.29970366
• LogD (pH = 7.4): 0.29224864
• Log P: 0.299822
• 摩尔折射率: 93.8992 cm^3
• 极化性: 37.19348 Å^3
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.08
• LOG S: -2.52
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5