1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 545720
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: n1(nc(c(c1C)CC)C)CCN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: CCc1c(C)nn(c1C)CCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H21N3O3/c1-4-12-9(2)15-17(10(12)3)6-5-16-8-11(14(19)20)7-13(16)18/h11H,4-8H2,1-3H3,(H,19,20)
• InChIKey: BLCPHLNIJAGJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9494812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1168272
• LogD (pH = 7.4): -2.6983213
• Log P: 0.08426663
• 摩尔折射率: 85.6163 cm^3
• 极化性: 28.209486 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: 1.38
• LOG S: -2.41
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5