1-(1-carboxy-3-methylbutyl)-4,5-dimethyl-1H-imidazol-3-ium-3-olate

• ChemBase编号: 122472
• 分子式: C11H18N2O3
• 平均质量: 226.27222
• 单一同位素质量: 226.13174245
• SMILES: [n+]1(cn(c(c1C)C)C(C(=O)O)CC(C)C)[O-]
• Canonical SMILES: CC(CC(n1c[n+](c(c1C)C)[O-])C(=O)O)C
• InChI: InChI=1S/C11H18N2O3/c1-7(2)5-10(11(14)15)12-6-13(16)9(4)8(12)3/h6-7,10H,5H2,1-4H3,(H,14,15)
• InChIKey: BBAGWYXCCVYCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-carboxy-3-methylbutyl)-4,5-dimethyl-1H-imidazol-3-ium-3-olate
• IUPAC传统名: 3-(1-carboxy-3-methylbutyl)-4,5-dimethylimidazol-1-ium-1-olate
• 别名: 1-(1-carboxy-3-methylbutyl)-4,5-dimethyl-1H-imidazole 3-oxide

登记号

• PubChem SID: 162216825
• PubChem CID: 14539090

理论计算性质

• Acid pKa: 3.926655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3681474
• LogD (pH = 7.4): -1.2513037
• Log P: 1.9484893
• 摩尔折射率: 60.8753 cm^3
• 极化性: 22.75629 Å^3
• 极化表面积: 67.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true