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

• ChemBase编号: 483673
• 分子式: C12H10F3N7
• 平均质量: 309.2499096
• 单一同位素质量: 309.09497802
• SMILES: n1(c(ncn1)CCn1nnnc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)n1ncnc1CCn1cnnn1)(F)F
• InChI: InChI=1S/C12H10F3N7/c13-12(14,15)9-2-1-3-10(6-9)22-11(16-7-18-22)4-5-21-8-17-19-20-21/h1-3,6-8H,4-5H2
• InChIKey: OLOTUXPICQDRCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6642702
• LogD (pH = 7.4): 1.6645083
• Log P: 1.6645113
• 摩尔折射率: 85.6831 cm^3
• 极化性: 25.966692 Å^3
• 极化表面积: 74.31 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: 0
• Log P: 1.65
• LOG S: -2.86
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5