1-[(4-chlorophenyl)diphenylmethyl]-1H-imidazole

• ChemBase编号: 164927
• 分子式: C22H17ClN2
• 平均质量: 344.83678
• 单一同位素质量: 344.10802623
• SMILES: n1(C(c2ccc(cc2)Cl)(c2ccccc2)c2ccccc2)cncc1
• Canonical SMILES: Clc1ccc(cc1)C(n1cncc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17ClN2/c23-21-13-11-20(12-14-21)22(25-16-15-24-17-25,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-17H
• InChIKey: BLNLHAFFGFCSRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)diphenylmethyl]-1H-imidazole
• IUPAC传统名: 1-[(4-chlorophenyl)diphenylmethyl]imidazole
• 别名: 1-[(4-Chlorophenyl)diphenylmethyl]-1H-imidazole; 1-(p-Chloro-α,α-diphenylbenzyl)imidazole; 1-[(p-Chlorophenyl)diphenylmethyl]imidazole; CDD 3532; Clotrimazole Impurity A; para-Clotrimazole Isomer

登记号

• CAS号: 23593-71-7
• PubChem SID: 162259061
• PubChem CID: 13073877

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.3291273
• LogD (pH = 7.4): 5.7904606
• Log P: 5.839452
• 摩尔折射率: 103.7645 cm^3
• 极化性: 39.56556 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

详细说明

Toronto Research Chemicals - C587405

para-Clotrimazole Isomer is a positional isomer of the antifungal agent (C587400). It showed agonistic activity on the pregnane X receptor and regulated the levels of apoA1 and HDL-cholesterol in rodents.

参考文献

• Buechel, K.H. et al.: Drugs Made Ger., 15, 79 (1972)
• Bachmann, K. et al.: Pharmacol. Res., 50, 237 (1972)