2-(4,5-dichloro-1H-imidazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 124108
• 分子式: C10H14Cl2N4O
• 平均质量: 277.15036
• 单一同位素质量: 276.05446645
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C10H14Cl2N4O/c1-14-2-4-15(5-3-14)8(17)6-16-7-13-9(11)10(16)12/h7H,2-6H2,1H3
• InChIKey: VHMCYZNFGIWQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dichloro-1H-imidazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4,5-dichloroimidazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
• 别名: 2-(4,5-dichloro-1H-imidazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone

登记号

• PubChem SID: 162218461
• PubChem CID: 49651974

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2868948
• LogD (pH = 7.4): 0.0522331
• Log P: 0.18724145
• 摩尔折射率: 68.3318 cm^3
• 极化性: 26.031624 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true