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

• ChemBase编号: 853440
• 分子式: C18H14FN3O4
• 平均质量: 355.3198632
• 单一同位素质量: 355.09683416
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(c1c(F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1F)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H14FN3O4/c19-13-4-2-1-3-12(13)16(18(25)26)20-17(24)15-9-14(21-22-15)10-5-7-11(23)8-6-10/h1-9,16,23H,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: RSQOZEAEEVHVMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3998775
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.46715492
• LogD (pH = 7.4): -0.8530884
• Log P: 2.5583723
• 摩尔折射率: 91.002 cm^3
• 极化性: 35.017654 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: 1.36
• LOG S: -2.37
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5