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

• ChemBase编号: 415255
• 分子式: C11H8F3N7
• 平均质量: 295.2233296
• 单一同位素质量: 295.07932795
• SMILES: n1(c(nnc1)Cc1nnn[nH]1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)n1cnnc1Cc1nnn[nH]1)(F)F
• InChI: InChI=1S/C11H8F3N7/c12-11(13,14)7-2-1-3-8(4-7)21-6-15-18-10(21)5-9-16-19-20-17-9/h1-4,6H,5H2,(H,16,17,19,20)
• InChIKey: IKQMYLZKXJDBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-({4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)-1H-1,2,3,4-tetrazole
• 别名: 5-({4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.5593877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34056252
• LogD (pH = 7.4): -0.34292322
• Log P: 1.2445464
• 摩尔折射率: 81.0967 cm^3
• 极化性: 24.247263 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.35
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3