1-[(2-chlorophenyl)(2H5)phenylphenylmethyl]-1H-imidazole

• ChemBase编号: 164926
• 分子式: C22H17ClN2
• 平均质量: 344.83678
• 单一同位素质量: 344.10802623
• SMILES: c1(ccccc1)C(c1c(cccc1)Cl)(c1ccccc1)n1cncc1
• Canonical SMILES: Clc1ccccc1C(n1cncc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
• InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)(^2H₅)phenylphenylmethyl]-1H-imidazole
• IUPAC传统名: 1-[(2-chlorophenyl)(^2H₅)phenylphenylmethyl]imidazole
• 别名: 1-[(2-Chlorophenyl)-diphenyl-d5-methyl]-1H-imidazole; FB-5097-d5; Bay b 5097-d5; Canesten-d5; Canifug-d5; Empecid-d5; Mycofung-d5; Desamix F-d5; Diphenyl(2-chlorophenyl)(1-imidazolyl)methane-d5; Femcare-d5; Gyne-Lotrimin-d5; Gyne-Lotrimin 7-d5; Locasten-d5; Lotrimin-d5; Clotrimazole-d5

登记号

• PubChem SID: 162259060
• PubChem CID: 45038700

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.3291874
• LogD (pH = 7.4): 5.7905
• Log P: 5.839452
• 摩尔折射率: 103.7645 cm^3
• 极化性: 39.596066 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dimethylformamide; Ethyl Acetate
• 外观: White Solid
• 熔点: 143-145°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C587402

Labelled Clotrimazole (C587400). Clotrimazole is an antifungal agent.

参考文献

• Podust, L., et al.: J. Biol. Chem., 284, 25211 (2009)
• Hollender, J., et al.: Environ. Sci. Technol., 43, 7862 (2009)
• Marciniec, B., et al.: J. Pharm. Biomed. Anal., 50, 675 (2009)
• McGinnity, D., et al.: Drug Metab. Disposition, 37, 1259 (2009)