2-[(4,4,4-2H3)butyl]-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid

• ChemBase编号: 172405
• 分子式: C22H21ClN6O2
• 平均质量: 436.89414
• 单一同位素质量: 436.14145162
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1C(=O)O)Cl)CCCC)c1nn[nH]n1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)Cl
• InChI: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
• InChIKey: ZEUXAIYYDDCIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,4,4-^2H₃)butyl]-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid
• IUPAC传统名: 2-[(4,4,4-^2H₃)butyl]-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carboxylic acid
• 别名: 2-(Butyl-d3)-4-chloro-1-[[2’-(1H-tetrazol-5-yl)[1,1’-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid; EXP 3174-d3; Losartan-d3 Carboxylic Acid

登记号

• CAS号: 1189729-40-5
• PubChem SID: 164228315
• PubChem CID: 45039668

理论计算性质

• Acid pKa: 2.1697173
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.155147
• LogD (pH = 7.4): 1.6387428
• Log P: 4.926172
• 摩尔折射率: 132.2899 cm^3
• 极化性: 46.355473 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: Dimethyl Sulfoxide; Methanol
• 外观: Off-White to Light-Brown Solid
• 熔点: 125-127°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Very Hygroscopic

详细说明

Toronto Research Chemicals - L470512

A isotopically labelled metabolite of Losartan, a nonpeptide angiotensin II AT1-receptor antagonist.

参考文献

• Pieter, B.M.W.M., et al.: Hypertension, Supp. III, 18, 5, (1991)
• Chang, L.L., et al.: J. Med. Chem., 36, 2558 (1993)