5-(2-{4-[(2-butyl-4-chloro-1H-imidazol-1-yl)methyl]phenyl}phenyl)-2H-1,2,3,4-tetrazole; trifluoroacetic acid

• ChemBase编号: 166292
• 分子式: C23H22ClF3N6O2
• 平均质量: 506.9079896
• 单一同位素质量: 506.14448631
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1)Cl)CCCC)c1nn[nH]n1.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)Cl
• InChI: InChI=1S/C21H21ClN6.C2HF3O2/c1-2-3-8-20-23-19(22)14-28(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-24-26-27-25-21;3-2(4,5)1(6)7/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,27);(H,6,7)
• InChIKey: CWCARXJHPHLZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(2-butyl-4-chloro-1H-imidazol-1-yl)methyl]phenyl}phenyl)-2H-1,2,3,4-tetrazole; trifluoroacetic acid
• IUPAC传统名: 5-(2-{4-[(2-butyl-4-chloroimidazol-1-yl)methyl]phenyl}phenyl)-2H-1,2,3,4-tetrazole; trifluoroacetic acid
• 别名: Dehydroxymethyl Losartan Trifluoroacetate Salt; Losartan Impurity C; Deshydroxymethyl Losartan Trifluoroacetate Salt

登记号

• CAS号: 1215727-33-5
• PubChem SID: 162260425
• PubChem CID: 46781137

理论计算性质

• Acid pKa: 7.399857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.915192
• LogD (pH = 7.4): 5.6806097
• Log P: 5.9701114
• 摩尔折射率: 125.1562 cm^3
• 极化性: 44.01153 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 63-65°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D290020

Losartan Impurity C.

参考文献

• Duncia, J.V., et al.: J. Med. Chem., 33, 1312 (1990)