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

• ChemBase编号: 698885
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1c(n2ncnc2)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccccc1n1cncn1
• InChI: InChI=1S/C14H14N4O3/c19-13-5-11(14(20)21)7-17(13)6-10-3-1-2-4-12(10)18-9-15-8-16-18/h1-4,8-9,11H,5-7H2,(H,20,21)
• InChIKey: IQMGYSKDRBFRJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8595521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5082264
• LogD (pH = 7.4): -3.0925093
• Log P: 0.055073045
• 摩尔折射率: 75.3889 cm^3
• 极化性: 28.60423 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.1
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4