methyl 2-methyl-4-(2-methylpropyl)-1H-imidazole-5-carboxylate

• ChemBase编号: 798494
• 分子式: C10H16N2O2
• 平均质量: 196.24624
• 单一同位素质量: 196.12117776
• SMILES: [nH]1c(nc(c1C(=O)OC)CC(C)C)C
• Canonical SMILES: COC(=O)c1[nH]c(nc1CC(C)C)C
• InChI: InChI=1S/C10H16N2O2/c1-6(2)5-8-9(10(13)14-4)12-7(3)11-8/h6H,5H2,1-4H3,(H,11,12)
• InChIKey: PUNKXLPHGNKGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-4-(2-methylpropyl)-1H-imidazole-5-carboxylate
• IUPAC传统名: methyl 2-methyl-5-(2-methylpropyl)-3H-imidazole-4-carboxylate
• 别名: methyl 4-isobutyl-2-methyl-1h-imidazole-5-carboxylate

登记号

• CAS号: 1150617-77-8

理论计算性质

• Acid pKa: 10.207146
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3342174
• LogD (pH = 7.4): 1.4622853
• Log P: 1.4648124
• 摩尔折射率: 53.7243 cm^3
• 极化性: 20.64176 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%