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

• ChemBase编号: 575811
• 分子式: C14H12F3N7
• 平均质量: 335.2871896
• 单一同位素质量: 335.11062808
• SMILES: n1(c(nc(n1)C1CC1)Cc1nnn[nH]1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1n1nc(nc1Cc1nnn[nH]1)C1CC1)(F)F
• InChI: InChI=1S/C14H12F3N7/c15-14(16,17)9-3-1-2-4-10(9)24-12(7-11-19-22-23-20-11)18-13(21-24)8-5-6-8/h1-4,8H,5-7H2,(H,19,20,22,23)
• InChIKey: RGDYAZGFZCHSRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.569464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.261251
• LogD (pH = 7.4): 1.617337
• Log P: 3.1467295
• 摩尔折射率: 82.4915 cm^3
• 极化性: 28.886946 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.28
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4