5-(2-{4-[(2-butyl-4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}phenyl)-2H-1,2,3,4-tetrazole

• ChemBase编号: 166291
• 分子式: C21H20Cl2N6
• 平均质量: 427.3297
• 单一同位素质量: 426.11265003
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1Cl)Cl)CCCC)c1nn[nH]n1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)Cl)Cl
• InChI: InChI=1S/C21H20Cl2N6/c1-2-3-8-18-24-19(22)20(23)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,25,26,27,28)
• InChIKey: KUSIPNNIJUARFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(2-butyl-4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}phenyl)-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(2-{4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl}phenyl)-2H-1,2,3,4-tetrazole
• 别名: Losartan Impurity K; 5-Deshydroxymethyl-5-chloro Losartan (Losartan Impurity K)

登记号

• CAS号: 1159977-26-0
• PubChem SID: 162260424
• PubChem CID: 46781136

理论计算性质

• Acid pKa: 7.399727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.1674
• LogD (pH = 7.4): 5.887154
• Log P: 6.1763005
• 摩尔折射率: 129.9621 cm^3
• 极化性: 45.923748 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D290015

Losartan impurity K.