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

• ChemBase编号: 605725
• 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(n[nH]1)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C15H15N3O3/c19-14-6-11(15(20)21)8-18(14)9-12-7-13(17-16-12)10-4-2-1-3-5-10/h1-5,7,11H,6,8-9H2,(H,16,17)(H,20,21)
• InChIKey: LEYSYPQOXKROPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[(5-phenyl-2H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0048213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5060893
• LogD (pH = 7.4): -2.155145
• Log P: 1.0044527
• 摩尔折射率: 76.1822 cm^3
• 极化性: 30.122993 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.64
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4