2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}-4-methanesulfonylbutanoic acid

• ChemBase编号: 535857
• 分子式: C15H17N3O6S
• 平均质量: 367.37698
• 单一同位素质量: 367.08380628
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)NC(C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C15H17N3O6S/c1-25(23,24)7-6-11(15(21)22)16-14(20)13-8-12(17-18-13)9-2-4-10(19)5-3-9/h2-5,8,11,19H,6-7H2,1H3,(H,16,20)(H,17,18)(H,21,22)
• InChIKey: DNHVFOAPNGXENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}-4-methanesulfonylbutanoic acid
• IUPAC传统名: 2-{[5-(4-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}-4-methanesulfonylbutanoic acid
• 别名: 2-({[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)-4-(methylsulfonyl)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.1993074
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.8525832
• LogD (pH = 7.4): -4.023288
• Log P: -0.6618183
• 摩尔折射率: 89.5194 cm^3
• 极化性: 35.529427 Å^3
• 极化表面积: 149.45 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: 7
• 质子供体: 4
• Log P: -1.24
• LOG S: -1.55
• 极化表面积: 149.45 Å^2
• 可自由旋转的化学键: 7