1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 396171
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1(nc(cc1C)C)c1ccc(N2C(=O)CC(C2)C(=O)O)cc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C16H17N3O3/c1-10-7-11(2)19(17-10)14-5-3-13(4-6-14)18-9-12(16(21)22)8-15(18)20/h3-7,12H,8-9H2,1-2H3,(H,21,22)
• InChIKey: HZBKJGKGMCTRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.000178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47135407
• LogD (pH = 7.4): -2.0949826
• Log P: 0.75082165
• 摩尔折射率: 81.121 cm^3
• 极化性: 31.128878 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.53
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3