4-{2-[4-(2-hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carbonyloxy]propan-2-yl}-2-propyl-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid

• ChemBase编号: 175873
• 分子式: C48H50N12O5
• 平均质量: 874.988
• 单一同位素质量: 874.40271276
• SMILES: c1c(ccc(c1)c1c(cccc1)c1[nH]nnn1)Cn1c(nc(c1C(=O)O)C(OC(=O)c1n(c(nc1C(O)(C)C)CCC)Cc1ccc(cc1)c1c(cccc1)c1[nH]nnn1)(C)C)CCC
• Canonical SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)C(=O)O)C(OC(=O)c1n(Cc2ccc(cc2)c2ccccc2c2nnn[nH]2)c(nc1C(O)(C)C)CCC)(C)C
• InChI: InChI=1S/C48H50N12O5/c1-7-13-37-49-41(47(3,4)64)40(60(37)28-30-21-25-32(26-22-30)34-16-10-12-18-36(34)44-53-57-58-54-44)46(63)65-48(5,6)42-39(45(61)62)59(38(50-42)14-8-2)27-29-19-23-31(24-20-29)33-15-9-11-17-35(33)43-51-55-56-52-43/h9-12,15-26,64H,7-8,13-14,27-28H2,1-6H3,(H,61,62)(H,51,52,55,56)(H,53,54,57,58)
• InChIKey: QTZDCAYLDWDQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(2-hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carbonyloxy]propan-2-yl}-2-propyl-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid
• IUPAC传统名: 5-{2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carbonyloxy]propan-2-yl}-2-propyl-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carboxylic acid
• 别名: 4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid 1-[5-Carboxy-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazol-4-yl]-1-methylethyl Ester; DP-1; Olmesartan Dimer Ester Impurity

登记号

• CAS号: 1040250-19-8
• PubChem SID: 164231783
• PubChem CID: 71476577

理论计算性质

• Acid pKa: 0.9060549
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 5.074456
• LogD (pH = 7.4): 2.0687525
• Log P: 6.5644283
• 摩尔折射率: 271.1552 cm^3
• 极化性: 96.29671 Å^3
• 极化表面积: 228.39 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - O550025

A dimeric degradation product in stressed tablets of Olmesartan (O550001).

参考文献

• Murakami, T., et al.: J. Pharma. Biomed. Anal., 47, 553 (2008)