5-oxo-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 356316
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H15N3O3/c19-14-8-12(15(20)21)10-17(14)9-11-3-1-4-13(7-11)18-6-2-5-16-18/h1-7,12H,8-10H2,(H,20,21)
• InChIKey: IGDIFWMHSVVNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[3-(1H-pyrazol-1-yl)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.52
• 极化表面积: 75.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.127623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55619156
• LogD (pH = 7.4): -2.2495224
• Log P: 0.8330104
• 摩尔折射率: 76.2148 cm^3
• 极化性: 29.458052 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4