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

• ChemBase编号: 648352
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C19H17N3O4/c23-14-8-6-13(7-9-14)15-11-16(22-21-15)18(24)20-17(19(25)26)10-12-4-2-1-3-5-12/h1-9,11,17,23H,10H2,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: DHLIZCINSBFZFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.647597
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.8527885
• LogD (pH = 7.4): -0.6298489
• Log P: 2.7043316
• 摩尔折射率: 95.5406 cm^3
• 极化性: 37.15741 Å^3
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.04
• LOG S: -2.07
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 6