5-oxo-1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 632893
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1(ncc(c1)CCN1C(=O)CC(C1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C16H17N3O3/c20-15-8-13(16(21)22)11-18(15)7-6-12-9-17-19(10-12)14-4-2-1-3-5-14/h1-5,9-10,13H,6-8,11H2,(H,21,22)
• InChIKey: FRCAAJAEFIQXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.950265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4384841
• LogD (pH = 7.4): -2.066806
• Log P: 1.1216716
• 摩尔折射率: 80.9698 cm^3
• 极化性: 31.296562 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.78
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5