5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 121449
• 分子式: C7H6N4O3
• 平均质量: 194.14754
• 单一同位素质量: 194.04399007
• SMILES: n12c(nc(n1)C(=O)O)[nH]c(cc2=O)C
• Canonical SMILES: Cc1cc(=O)n2c([nH]1)nc(n2)C(=O)O
• InChI: InChI=1S/C7H6N4O3/c1-3-2-4(12)11-7(8-3)9-5(10-11)6(13)14/h2H,1H3,(H,13,14)(H,8,9,10)
• InChIKey: ARNOIIJLIFFFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• PubChem SID: 162215802
• PubChem CID: 170425

理论计算性质

• Acid pKa: 3.789067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.82425904
• LogD (pH = 7.4): -2.4108126
• Log P: 0.8893585
• 摩尔折射率: 48.9572 cm^3
• 极化性: 16.426113 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true