2-ethoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid

• ChemBase编号: 69809
• 分子式: C43H34N6O3
• 平均质量: 682.76846
• 单一同位素质量: 682.26923898
• SMILES: c1(n(c2c(n1)cccc2C(=O)O)Cc1ccc(cc1)c1c(cccc1)c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(ccc2)C(=O)O
• InChI: InChI=1S/C43H34N6O3/c1-2-52-42-44-38-24-14-23-37(41(50)51)39(38)48(42)29-30-25-27-31(28-26-30)35-21-12-13-22-36(35)40-45-46-47-49(40)43(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-28H,2,29H2,1H3,(H,50,51)
• InChIKey: VBMKOTRJWPIKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid
• IUPAC传统名: 2-ethoxy-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylic acid
• 别名: Trityl candesartan; 2-Ethoxy-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid; N-Trityl Candesartan; 2-Ethoxy-1-((2'-(1-trityl-1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylic acid

登记号

• CAS号: 139481-72-4
• MDL号: MFCD08436154
• PubChem SID: 162035534
• PubChem CID: 10312563

理论计算性质

• Acid pKa: 2.9726877
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 7.4107485
• LogD (pH = 7.4): 6.47244
• Log P: 9.693142
• 摩尔折射率: 225.1837 cm^3
• 极化性: 79.60399 Å^3
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White Solid
• 熔点: 161-163°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - T887205

Candesartan analog as angiotensin II antagonist.

参考文献

• Bakshi, M., et al.: J. Pharm. Biomed. Anal., 28, 1011 (2002)