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}-1-hydroxypentan-2-yl)-4-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carbaldehyde

• ChemBase编号: 166294
• 分子式: C82H70Cl2N12O2
• 平均质量: 1326.4184
• 单一同位素质量: 1324.5121749
• SMILES: C(c1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)n1c(c(nc1CCCC)Cl)C(C(c1nc(c(n1Cc1ccc(cc1)c1c(cccc1)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C=O)Cl)CCC)O
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(C(c1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C=O)Cl)CCC)O)Cl
• InChI: InChI=1S/C82H70Cl2N12O2/c1-3-5-45-73-85-77(84)74(94(73)55-58-48-52-60(53-49-58)68-42-25-27-44-70(68)80-88-90-92-96(80)82(64-35-18-9-19-36-64,65-37-20-10-21-38-65)66-39-22-11-23-40-66)75(98)71(28-4-2)78-86-76(83)72(56-97)93(78)54-57-46-50-59(51-47-57)67-41-24-26-43-69(67)79-87-89-91-95(79)81(61-29-12-6-13-30-61,62-31-14-7-15-32-62)63-33-16-8-17-34-63/h6-27,29-44,46-53,56,71,75,98H,3-5,28,45,54-55H2,1-2H3
• InChIKey: NNKFHGLBAHAECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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}-1-hydroxypentan-2-yl)-4-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carbaldehyde
• IUPAC传统名: 2-(1-{2-butyl-5-chloro-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]imidazol-4-yl}-1-hydroxypentan-2-yl)-5-chloro-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]imidazole-4-carbaldehyde
• 别名: 5-Deshydroxy-5-formyl N,N’-Trityl Losartan Impurity B; 5-Deshydroxy-5-formyl N,N'-Ditrityl Losartan α-Butyl-losartan Aldehyde Adduct; 2-[1-[[2-Butyl-4-chloro-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-imidazol-5-yl]hydroxymethyl]butyl]-4-chloro-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxaldehyde

登记号

• CAS号: 1246817-19-5
• PubChem SID: 162260427
• PubChem CID: 71315674

理论计算性质

• Acid pKa: 13.342866
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 19.705835
• LogD (pH = 7.4): 19.722105
• Log P: 19.722317
• 摩尔折射率: 441.7578 cm^3
• 极化性: 152.84192 Å^3
• 极化表面积: 160.14 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - D290030

Intermediate in the production of Losartan impurities