4-(prop-1-en-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: 165674
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(c(nc1CCC)C(=C)C)C(=O)O)c1nn[nH]n1
• Canonical SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)C(=C)C
• InChI: InChI=1S/C24H24N6O2/c1-4-7-20-25-21(15(2)3)22(24(31)32)30(20)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23-26-28-29-27-23/h5-6,8-13H,2,4,7,14H2,1,3H3,(H,31,32)(H,26,27,28,29)
• InChIKey: LLECTTOFSXVBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(prop-1-en-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-(prop-1-en-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-Methylethenyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid; Dehydro Olmesartan

登记号

• CAS号: 172875-98-8
• PubChem SID: 162259807
• PubChem CID: 9888820

理论计算性质

• Acid pKa: 0.99888545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.701473
• LogD (pH = 7.4): 2.5424657
• Log P: 3.7484665
• 摩尔折射率: 135.4191 cm^3
• 极化性: 47.919395 Å^3
• 极化表面积: 109.58 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: Methanol
• 外观: N/AOff-White Solid
• 熔点: >300°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D229960

Olmesartan acid (O550001) derivative. A nonpeptide angiotensin II receptor antagonist.

参考文献

• Yanagisawa, H., et al.: J. Med. Chem., 39, 323 (1996)