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-carbaldehyde

• ChemBase编号: 172404
• 分子式: C22H21ClN6O
• 平均质量: 420.89474
• 单一同位素质量: 420.146537
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1C=O)Cl)CCCC)c1nn[nH]n1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C=O)Cl
• InChI: InChI=1S/C22H21ClN6O/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/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,26,27,28)
• InChIKey: FQZSMTSTFMNWQF-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-carbaldehyde
• 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-carbaldehyde
• 别名: 2-(Butyl-d3)-4-chloro-1-[[2’-(1H-tetrazol-5-yl)[1,1’-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxaldehyde; EXP 3179; DUP 167; Losartan Carboxaldehyde-d3

登记号

• PubChem SID: 164228314
• PubChem CID: 45038506

理论计算性质

• Acid pKa: 7.399731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.5464892
• LogD (pH = 7.4): 5.264376
• Log P: 5.553504
• 摩尔折射率: 131.6177 cm^3
• 极化性: 45.91553 Å^3
• 极化表面积: 89.35 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: Chloroform; DMF; DMSO; Ethanol; Methanol
• 外观: Pale Yellow Solid
• 熔点: 82-84°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - L470507

A labelled intermediate in the synthesis of the EXP 3174, a metabolite of Losartan.

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)