2-{3-methyl-5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 343181
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: n1(c(nc(n1)C)CCN1C(=O)CCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CCN1CCCC1=O)C
• InChI: InChI=1S/C11H16N4O3/c1-8-12-9(15(13-8)7-11(17)18)4-6-14-5-2-3-10(14)16/h2-7H2,1H3,(H,17,18)
• InChIKey: QCBXZIBUTOGWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-methyl-5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-methyl-5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

Provided by Chembridge

• LOG S: -1.47
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -1.03

JChem

• 摩尔折射率: 74.5801 cm^3
• 极化性: 23.876158 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
• Acid pKa: 3.6410735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.371895
• LogD (pH = 7.4): -3.8749235
• Log P: -0.6208193