[2-butyl-1-({4-[2-(1-{[2-butyl-4-chloro-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-4-chloro-1H-imidazol-5-yl]methanol

• ChemBase编号: 172412
• 分子式: C44H44Cl2N12O
• 平均质量: 827.80596
• 单一同位素质量: 826.31380945
• SMILES: n1[nH]c(nn1)c1c(cccc1)c1ccc(cc1)Cn1c(nc(c1Cn1c(nnn1)c1ccccc1c1ccc(cc1)Cn1c(nc(c1CO)Cl)CCCC)Cl)CCCC
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)Cn1nnnc1c1ccccc1c1ccc(cc1)Cn1c(CCCC)nc(c1CO)Cl)Cl
• InChI: InChI=1S/C44H44Cl2N12O/c1-3-5-15-39-47-41(45)37(56(39)25-29-17-21-31(22-18-29)33-11-7-9-13-35(33)43-49-52-53-50-43)27-58-44(51-54-55-58)36-14-10-8-12-34(36)32-23-19-30(20-24-32)26-57-38(28-59)42(46)48-40(57)16-6-4-2/h7-14,17-24,59H,3-6,15-16,25-28H2,1-2H3,(H,49,50,52,53)
• InChIKey: JDOZHSDYJLYMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-butyl-1-({4-[2-(1-{[2-butyl-4-chloro-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-4-chloro-1H-imidazol-5-yl]methanol
• IUPAC传统名: [2-butyl-3-({4-[2-(1-{[2-butyl-5-chloro-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazol-4-yl]methyl}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-5-chloroimidazol-4-yl]methanol
• 别名: 2-Butyl-1-[[2'-[1-[[2-butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazol-5-yl]methyl]-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-4-chloro-1H-imidazole-5-methanol; N1-Losartanyl-losartan (Losartan Impurity)

登记号

• CAS号: 230971-71-8
• PubChem SID: 164228322
• PubChem CID: 71587661

理论计算性质

• Acid pKa: 4.528596
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 8.342258
• LogD (pH = 7.4): 7.8826437
• Log P: 8.650122
• 摩尔折射率: 270.6539 cm^3
• 极化性: 91.51116 Å^3
• 极化表面积: 153.93 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 129-132°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - L470600

An impurity found in Losartan tablets.

参考文献

• Zhao, Z., et al.: J. Pharm. Biomed. Anal., 20, 129 (1999)