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

• ChemBase编号: 386537
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C11H16N4O3/c1-2-14-7-12-13-9(14)3-4-15-6-8(11(17)18)5-10(15)16/h7-8H,2-6H2,1H3,(H,17,18)
• InChIKey: UEPYVMZABDECHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7747972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1820204
• LogD (pH = 7.4): -4.721298
• Log P: -1.5634404
• 摩尔折射率: 64.6958 cm^3
• 极化性: 23.884352 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -1.43
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5