4-[2-hydroxy(2H6)propan-2-yl]-2-propyl-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid

• ChemBase编号: 175867
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(c(nc1CCC)C(O)(C)C)C(=O)O)c1nn[nH]n1
• Canonical SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)C(O)(C)C
• InChI: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)
• InChIKey: VTRAEEWXHOVJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-hydroxy(^2H₆)propan-2-yl]-2-propyl-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid
• IUPAC传统名: 5-[2-hydroxy(^2H₆)propan-2-yl]-2-propyl-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carboxylic acid
• 别名: 4-(1-Hydroxy-1-methylethyl-d6)-2-propyl-1-[[2’-(1H-tetazol-5-yl)[1,1’-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid; CS 088-d6; RNH 6270-d6; Olmesartan-d6 Acid

登记号

• PubChem SID: 164231777
• PubChem CID: 45040153

理论计算性质

• Acid pKa: 0.90661645
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.3205826
• LogD (pH = 7.4): 1.0758854
• Log P: 2.3829541
• 摩尔折射率: 137.3237 cm^3
• 极化性: 48.691612 Å^3
• 极化表面积: 129.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 187-189°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - O550002

Labelled Olmesartan Acid (O550001). Olmesartan Acid is an angiotensin II receptor antagonist. Olmesartan Acid is used as an anti-hypertensive.

参考文献

• Yanagisawa, H., et al.: J. Med. Chem., 39, 323 (1996)
• Puchler, K., et al.: J. Hypertens., 15, 1809 (1996)