6-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 510713
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2nc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C14H17N5O2/c1-9-15-13(18-17-9)12-6-3-7-19(12)8-10-4-2-5-11(16-10)14(20)21/h2,4-5,12H,3,6-8H2,1H3,(H,20,21)(H,15,17,18)
• InChIKey: SURXPXNOMNRILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2499104
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.71580964
• LogD (pH = 7.4): -1.9912217
• Log P: -0.50940526
• 摩尔折射率: 77.5176 cm^3
• 极化性: 29.087358 Å^3
• 极化表面积: 95.0 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: 2
• Log P: -1.16
• LOG S: -1.61
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4