1-methyl-5-nitro-2-(propan-2-yl)-1H-imidazole

• ChemBase编号: 171735
• 分子式: C7H11N3O2
• 平均质量: 169.18114
• 单一同位素质量: 169.08512661
• SMILES: c1c(n(c(n1)C(C)C)C)[N+](=O)[O-]
• Canonical SMILES: CC(c1ncc(n1C)[N+](=O)[O-])C
• InChI: InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3
• InChIKey: NTAFJUSDNOSFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-nitro-2-(propan-2-yl)-1H-imidazole
• IUPAC传统名: ipronidazole
• 别名: Ipropran-d3; NSC 109212-d3; Ro 07-1554-d3; Ipronidazole-d3; 1-Methyl-2-(1-methylethyl)-5-nitro-1H-imidazole; 2-Isopropyl-1-methyl-5-nitro- imidazole; 1-Methyl-2-isopropyl-5-nitroimidazole; 2-Isopropyl-1-methyl-5-nitroimidazole; Ipronidazole; Ipropran; NSC 109212; Ro 07-1554; Ipronidazole; 1-(Methyl-d3)-2-(1-methylethyl)-5-nitro-1H-imidazole; 2-Isopropyl-1-(methyl-d3)-5-nitro-imidazole; 1-(Methyl-d3)-2-isopropyl-5-nitroimidazole; 2-Isopropyl-1-(methyl-d3)-5-nitroimidazole; Ipronidazole-d3

登记号

• CAS号: 14885-29-1
• PubChem SID: 164227645
• PubChem CID: 26951

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4733242
• LogD (pH = 7.4): 1.4743015
• Log P: 1.4743139
• 摩尔折射率: 44.1296 cm^3
• 极化性: 16.293694 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 58-63°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - I747000

An antihistomonal agent. Antiprotozoal (Histomonas).

Toronto Research Chemicals - I747002

Labelled Ipronidazole (I747000). An antihistomonal agent. Antiprotozoal (Histomonas).

参考文献

• Butler, K., et al.: J. Med. Chem., 10, 891 (1967)
• Mitrovic, M., et al.:; Antimicrob. Agents Chemother., 445, 1968, Mitrovic, M., et al.: Poult. Sci., 49, 86 (1967)
• Butler, K., et al.: J. Med. Chem., 10, 891 (1967)
• Mitrovic, M., et al.:; Antimicrob. Agents Chemother., 445, 1968, Mitrovic, M., et al.: Poult. Sci., 49, 86 (1967)