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

• ChemBase编号: 521263
• 分子式: C18H14ClN3O4
• 平均质量: 371.77446
• 单一同位素质量: 371.06728362
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C18H14ClN3O4/c19-12-5-1-11(2-6-12)16(18(25)26)20-17(24)15-9-14(21-22-15)10-3-7-13(23)8-4-10/h1-9,16,23H,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: KXGMMQHCUFADEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3951454
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.9239625
• LogD (pH = 7.4): -0.39293173
• Log P: 3.019715
• 摩尔折射率: 95.5904 cm^3
• 极化性: 37.20713 Å^3
• 极化表面积: 115.31 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: 4
• Log P: 1.91
• LOG S: -2.96
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5