1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-1H-imidazole-5-carboxylic acid

• ChemBase编号: 162758
• 分子式: C15H16BrClN2O2
• 平均质量: 371.65674
• 单一同位素质量: 370.00836744
• SMILES: c1cc(ccc1Cn1c(nc(c1C(=O)O)Cl)CCCC)Br
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)Br)C(=O)O)Cl
• InChI: InChI=1S/C15H16BrClN2O2/c1-2-3-4-12-18-14(17)13(15(20)21)19(12)9-10-5-7-11(16)8-6-10/h5-8H,2-4,9H2,1H3,(H,20,21)
• InChIKey: PJDRSVWUSJGAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-1H-imidazole-5-carboxylic acid
• IUPAC传统名: 3-[(4-bromophenyl)methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
• 别名: 1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-1H-imidazole-5-carboxylic Acid; N-(4-Bromobenzyl)-2-butyl-4-chloro-1H-imidazole-5-carboxylic Acid

登记号

• PubChem SID: 162256893
• PubChem CID: 53435019

理论计算性质

• Acid pKa: 2.169685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.435762
• LogD (pH = 7.4): 1.2464364
• Log P: 4.2003417
• 摩尔折射率: 87.4143 cm^3
• 极化性: 32.96266 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - B680205

Intermediate in the production of Losartan impurities