5-tert-butyl-4H-1,2,4-triazole-3-carboxylic acid

• ChemBase编号: 803231
• 分子式: C7H11N3O2
• 平均质量: 169.18114
• 单一同位素质量: 169.08512661
• SMILES: n1nc([nH]c1C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1nnc([nH]1)C(C)(C)C
• InChI: InChI=1S/C7H11N3O2/c1-7(2,3)6-8-4(5(11)12)9-10-6/h1-3H3,(H,11,12)(H,8,9,10)
• InChIKey: LCLVNYLSRRPIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 5-tert-butyl-4H-1,2,4-triazole-3-carboxylic acid
• 别名: 5-TERT-BUTYL-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.1505606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.505457
• LogD (pH = 7.4): -2.5284047
• Log P: 0.70418316
• 摩尔折射率: 44.1055 cm^3
• 极化性: 15.987706 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%