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

• ChemBase编号: 179329
• 分子式: C41H37ClN6O
• 平均质量: 665.22508
• 单一同位素质量: 664.27173751
• SMILES: C(c1ccc(cc1)c1ccccc1c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)n1c(nc(c1CO)Cl)CCCC
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)CO)Cl
• InChI: InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-45-46-48(40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3
• InChIKey: ZKJNVODQIYQUNQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 124751-00-4
• PubChem SID: 164235239
• PubChem CID: 11643218

理论计算性质

• Acid pKa: 14.273295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 9.68361
• LogD (pH = 7.4): 9.700729
• Log P: 9.700953
• 摩尔折射率: 222.1158 cm^3
• 极化性: 77.06653 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 122-124°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T888820

Intermediate in the preparation of Losartan impurities

参考文献

• Srimurugan, S., et al.: Chem. Pharm. Bull., 56, 383 (2008)