1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 557519
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCCc1cn(nc1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCCc1cnn(c1)C
• InChI: InChI=1S/C12H17N3O3/c1-14-7-9(6-13-14)3-2-4-15-8-10(12(17)18)5-11(15)16/h6-7,10H,2-5,8H2,1H3,(H,17,18)
• InChIKey: GJJXJVARNMCKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(1-methylpyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9525998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.655391
• LogD (pH = 7.4): -3.2820911
• Log P: -0.09171821
• 摩尔折射率: 76.1125 cm^3
• 极化性: 24.701508 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: 0.26
• LOG S: -2.56
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5