{2-butyl-1-[(4-{2-[1-({2-butyl-4-chloro-1-[(4-{2-[1-(triphenylmethyl)-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: 172414
• 分子式: C63H58Cl2N12O
• 平均质量: 1070.12042
• 单一同位素质量: 1068.4233599
• SMILES: n1nc(n(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1)c1ccc(cc1)Cn1c(nc(c1Cn1c(nnn1)c1ccccc1c1ccc(cc1)Cn1c(nc(c1CO)Cl)CCCC)Cl)CCCC
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1nnnc1c1ccccc1c1ccc(cc1)Cn1c(CCCC)nc(c1CO)Cl)Cl
• InChI: InChI=1S/C63H58Cl2N12O/c1-3-5-30-57-66-59(64)55(42-76-61(68-70-72-76)53-28-18-16-26-51(53)46-36-34-45(35-37-46)41-75-56(43-78)60(65)67-58(75)31-6-4-2)74(57)40-44-32-38-47(39-33-44)52-27-17-19-29-54(52)62-69-71-73-77(62)63(48-20-10-7-11-21-48,49-22-12-8-13-23-49)50-24-14-9-15-25-50/h7-29,32-39,78H,3-6,30-31,40-43H2,1-2H3
• InChIKey: RMESGWIDIHKMKO-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-[1-(triphenylmethyl)-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-[1-(triphenylmethyl)-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)trityl[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; Losartanyl-losartan Trityl (Losartan Impurity)(N1, N2 mixture)

登记号

• PubChem SID: 164228324
• PubChem CID: 71749846

理论计算性质

• Acid pKa: 14.273295
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 14.70545
• LogD (pH = 7.4): 14.762766
• Log P: 14.763527
• 摩尔折射率: 360.9201 cm^3
• 极化性: 122.102554 Å^3
• 极化表面积: 143.07 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethylformamide; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - L470610

An impurity found in Losartan tablets.

参考文献

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