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

• ChemBase编号: 613620
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1n[nH]c(c1)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-13-7-9-15(10-8-13)16-12-18(24-23-16)20(26)22-17(19(21)25)11-14-5-3-2-4-6-14/h2-10,12,17H,11H2,1H3,(H2,21,25)(H,22,26)(H,23,24)/t17-/m0/s1
• InChIKey: HSNDDUVDKDAHMO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]formamido}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]formamido}-3-phenylpropanamide
• 别名: N-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbonyl}-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 9.086421
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7142642
• LogD (pH = 7.4): 2.7057445
• Log P: 2.7143757
• 摩尔折射率: 100.4231 cm^3
• 极化性: 39.0137 Å^3
• 极化表面积: 100.87 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: 3
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.56
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 6