[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl](2H4)phenyl}methyl)-1H-imidazol-5-yl]methanol

• ChemBase编号: 172402
• 分子式: C22H23ClN6O
• 平均质量: 422.91062
• 单一同位素质量: 422.16218707
• SMILES: C(c1ccc(cc1)c1ccccc1c1nn[nH]n1)n1c(nc(c1CO)Cl)CCCC
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CO)Cl
• InChI: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
• InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl](^2H₄)phenyl}methyl)-1H-imidazol-5-yl]methanol
• IUPAC传统名: [2-butyl-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl](^2H₄)phenyl}methyl)imidazol-4-yl]methanol
• 别名: 2-Butyl-4-chloro-1-[[2’-(1H-tetrazol-5yl)[1,1’-biphenyl-d4]-4-yl]methyl]-1H-imidazole-5-methanol; Cozaar-d4; MK-954-d4; Losartan-d4

登记号

• CAS号: 1030937-27-9
• PubChem SID: 164228312
• PubChem CID: 25235250

理论计算性质

• Acid pKa: 7.399772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0622497
• LogD (pH = 7.4): 4.7956624
• Log P: 5.084907
• 摩尔折射率: 131.8496 cm^3
• 极化性: 46.480923 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chlorform; Methanol
• 外观: White to Off-White Solid
• 熔点: 136-140°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - L470503

A labelled version of Losartan, a nonpeptide angiotensin II AT1-receptor antagonist. Antihypertensive.

参考文献

• Chiu, T.A., et al.: J. Pharmacol. Exp. Ther., 252, 711 (1990)
• McIntyre, M., et al.: Pharmacol. Ther., 74, 181 (1990)
• Pitt, B., et al.: Lancet, 355, 1582 (2000)