5-oxo-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 325280
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: c1(n(cnn1)CCC)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: CCCn1cnnc1CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C11H16N4O3/c1-2-3-14-7-12-13-9(14)6-15-5-8(11(17)18)4-10(15)16/h7-8H,2-6H2,1H3,(H,17,18)
• InChIKey: XHCNCEWQVIMBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7611701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9060187
• LogD (pH = 7.4): -4.440089
• Log P: -1.2657588
• 摩尔折射率: 64.5204 cm^3
• 极化性: 23.883438 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: -0.92
• LOG S: -1.56
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5