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

• ChemBase编号: 552123
• 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)c1c(O)cccc1)C(=O)NC(C(=O)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)O)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H14FN3O4/c19-11-5-3-4-10(8-11)16(18(25)26)20-17(24)14-9-13(21-22-14)12-6-1-2-7-15(12)23/h1-9,16,23H,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: KWZFEOWMDRECGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3045878
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.3778562
• LogD (pH = 7.4): -0.88342315
• Log P: 2.5583723
• 摩尔折射率: 91.002 cm^3
• 极化性: 35.02494 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: 1.1
• LOG S: -2.15
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5