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

• ChemBase编号: 505819
• 分子式: C13H12F3N7O
• 平均质量: 339.2758896
• 单一同位素质量: 339.1055427
• SMILES: n1nn(c(n1)C)CCc1n(ncn1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Cc1nnnn1CCc1ncnn1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H12F3N7O/c1-9-19-20-21-22(9)7-6-12-17-8-18-23(12)10-2-4-11(5-3-10)24-13(14,15)16/h2-5,8H,6-7H2,1H3
• InChIKey: ULKOARYTVAQDKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3405976
• LogD (pH = 7.4): 2.340836
• Log P: 2.3408391
• 摩尔折射率: 87.2204 cm^3
• 极化性: 28.47494 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.18
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6