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

• ChemBase编号: 683049
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n1c(n[nH]c1CN1C(=O)CC(C1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N4O3/c19-12-6-10(14(20)21)7-18(12)8-11-15-13(17-16-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,20,21)(H,15,16,17)
• InChIKey: ASZFPRDEBJRNJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8296087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6796274
• LogD (pH = 7.4): -2.3706114
• Log P: 0.99654853
• 摩尔折射率: 85.4527 cm^3
• 极化性: 28.611092 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 1.07
• LOG S: -2.2
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4