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

• ChemBase编号: 380304
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C15H17N3O4S/c1-23-7-6-11(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: FAANDPPHMPUWJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.59407
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.20407967
• LogD (pH = 7.4): -1.6540667
• Log P: 1.6994336
• 摩尔折射率: 88.0103 cm^3
• 极化性: 34.33133 Å^3
• 极化表面积: 115.31 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: 4
• Log P: 0.41
• LOG S: -1.42
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 7