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

• ChemBase编号: 324491
• 分子式: C13H13N5O3
• 平均质量: 287.27402
• 单一同位素质量: 287.1018393
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1c(n2ncnc2)nccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1cccnc1n1cncn1
• InChI: InChI=1S/C13H13N5O3/c19-11-4-10(13(20)21)6-17(11)5-9-2-1-3-15-12(9)18-8-14-7-16-18/h1-3,7-8,10H,4-6H2,(H,20,21)
• InChIKey: ZLKRUQQPPRTHOE-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)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6027324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.382779
• LogD (pH = 7.4): -3.823546
• Log P: -0.60795724
• 摩尔折射率: 73.5455 cm^3
• 极化性: 27.120531 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.23
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4