7-hydrazinyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase编号: 114924
• 分子式: C7H7F3N6
• 平均质量: 232.1658896
• 单一同位素质量: 232.06842891
• SMILES: n12c(nc(n1)C(F)(F)F)nc(cc2NN)C
• Canonical SMILES: NNc1cc(C)nc2n1nc(n2)C(F)(F)F
• InChI: InChI=1S/C7H7F3N6/c1-3-2-4(14-11)16-6(12-3)13-5(15-16)7(8,9)10/h2,14H,11H2,1H3
• InChIKey: ULPZFRWSLGUVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydrazinyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC传统名: 7-hydrazinyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• 别名: 7-Hydrazino-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine; 7-hydrazinyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

登记号

• MDL号: MFCD06740805
• PubChem SID: 162099836
• PubChem CID: 4737211

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4104004
• LogD (pH = 7.4): 1.4802002
• Log P: 1.4811667
• 摩尔折射率: 62.791 cm^3
• 极化性: 17.331327 Å^3
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.78524
• 疏水性(logP): 1.655

产品相关信息

• 纯度: 95%; 95+%