4-chloro-1-methyl-5-nitro-1H-imidazole

• ChemBase编号: 120485
• 分子式: C4H4ClN3O2
• 平均质量: 161.54646
• 单一同位素质量: 160.99920406
• SMILES: c1([N+](=O)[O-])n(cnc1Cl)C
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ncn1C
• InChI: InChI=1S/C4H4ClN3O2/c1-7-2-6-3(5)4(7)8(9)10/h2H,1H3
• InChIKey: BYQOKNIMGIDSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-5-nitro-1H-imidazole
• IUPAC传统名: 4-chloro-1-methyl-5-nitroimidazole; 4-chloro-1-methyl-5-nitro-1H-imidazole
• 别名: 4-chloro-1-methyl-5-nitro-1H-imidazole; Chlomizol

登记号

• CAS号: 4897-31-8
• PubChem SID: 162214838
• PubChem CID: 21011

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93194705
• LogD (pH = 7.4): 0.9319489
• Log P: 0.9319489
• 摩尔折射率: 36.3536 cm^3
• 极化性: 13.006459 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Interacts with DNA to cause a loss of helical DNA structure and strand breakage resulting in inhibition of protein synthesis and cell death in susceptible organisms

产品相关信息

• 应用领域: Anthelmintic; Protozoacide