1-(propan-2-yl)-1H-imidazole-5-carbaldehyde hydrochloride

• ChemBase编号: 310290
• 分子式: C7H11ClN2O
• 平均质量: 174.62804
• 单一同位素质量: 174.05599066
• SMILES: n1(c(cnc1)C=O)C(C)C.Cl
• Canonical SMILES: O=Cc1cncn1C(C)C.Cl
• InChI: InChI=1S/C7H10N2O.ClH/c1-6(2)9-5-8-3-7(9)4-10;/h3-6H,1-2H3;1H
• InChIKey: MYQYSBNQGHIGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-1H-imidazole-5-carbaldehyde hydrochloride
• IUPAC传统名: 3-isopropylimidazole-4-carbaldehyde hydrochloride
• 别名: 1-isopropyl-1H-imidazole-5-carbaldehyde hydrochloride

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.35614747
• LogD (pH = 7.4): 0.482217
• Log P: 0.4843383
• 摩尔折射率: 39.5384 cm^3
• 极化性: 14.494486 Å^3
• 极化表面积: 34.89 Å^2