5-{2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}-2H-1,2,3,4-tetrazole

• ChemBase编号: 162417
• 分子式: C14H10N8
• 平均质量: 290.2828
• 单一同位素质量: 290.10284236
• SMILES: [nH]1nnc(n1)c1c(c2c(c3nn[nH]n3)cccc2)cccc1
• Canonical SMILES: c1ccc(c(c1)c1ccccc1c1n[nH]nn1)c1n[nH]nn1
• InChI: InChI=1S/C14H10N8/c1-3-7-11(13-15-19-20-16-13)9(5-1)10-6-2-4-8-12(10)14-17-21-22-18-14/h1-8H,(H,15,16,19,20)(H,17,18,21,22)
• InChIKey: GLVJAQAFZXQEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}-2H-1,2,3,4-tetrazole
• 别名: 2,2'-Bistetrazole-1,1'-bisphenyl (Losartan Impurity )

登记号

• CAS号: 1159977-11-3
• PubChem SID: 162256552
• PubChem CID: 46780845

理论计算性质

• Acid pKa: 7.089511
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5831432
• LogD (pH = 7.4): 3.0070739
• Log P: 3.5939336
• 摩尔折射率: 105.9186 cm^3
• 极化性: 31.949148 Å^3
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B585370

Losartan impurity H.

参考文献

• Duncia, J.V., et al.: J. Med. Chem., 33, 1312 (1990)