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

• ChemBase编号: 397511
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1n[nH]c(c1)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-13-7-9-15(10-8-13)16-12-17(23-22-16)19(24)21-18(20(25)26)11-14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3,(H,21,24)(H,22,23)(H,25,26)
• InChIKey: OGGACTPAJPWRTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6948466
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7172605
• LogD (pH = 7.4): 0.20532526
• Log P: 3.5213182
• 摩尔折射率: 98.6009 cm^3
• 极化性: 38.30962 Å^3
• 极化表面积: 95.08 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: 4
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6