4-[4-chloro-5-(hydroxymethyl)-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-2-yl]butan-2-ol

• ChemBase编号: 170785
• 分子式: C22H23ClN6O2
• 平均质量: 438.91002
• 单一同位素质量: 438.15710169
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1CO)Cl)CCC(O)C)c1nn[nH]n1
• Canonical SMILES: OCc1c(Cl)nc(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CCC(O)C
• InChI: InChI=1S/C22H23ClN6O2/c1-14(31)6-11-20-24-21(23)19(13-30)29(20)12-15-7-9-16(10-8-15)17-4-2-3-5-18(17)22-25-27-28-26-22/h2-5,7-10,14,30-31H,6,11-13H2,1H3,(H,25,26,27,28)
• InChIKey: RPKQQYYBEFCTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-chloro-5-(hydroxymethyl)-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-2-yl]butan-2-ol
• IUPAC传统名: 4-[4-chloro-5-(hydroxymethyl)-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazol-2-yl]butan-2-ol
• 别名: 4-Chloro-5-(hydroxymethyl)-α-methyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-2-propanol; ω-1-Hydroxy Losartan

登记号

• CAS号: 141675-57-2
• PubChem SID: 164226695
• PubChem CID: 9867801

理论计算性质

• Acid pKa: 7.3997703
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.6467102
• LogD (pH = 7.4): 3.3793457
• Log P: 3.6685843
• 摩尔折射率: 133.5961 cm^3
• 极化性: 47.082962 Å^3
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H946600

A metabolite of Losartan (L470500).

参考文献

• Honig, P., et al.: Clin. Pharmacol. Ther., 1992, 52, 231(1992)
• Okuda, H., et al.: Xenobiotic Metab. Dispos., 1995, 10, S166 (1992)
• Ueng, Y., et al.: Biochemistry, 36, 370 (1992)