6-hydrazinyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase编号: 123866
• 分子式: C6H5F3N6
• 平均质量: 218.1393096
• 单一同位素质量: 218.05277885
• SMILES: n12c(nnc1ccc(n2)NN)C(F)(F)F
• Canonical SMILES: NNc1ccc2n(n1)c(nn2)C(F)(F)F
• InChI: InChI=1S/C6H5F3N6/c7-6(8,9)5-13-12-4-2-1-3(11-10)14-15(4)5/h1-2H,10H2,(H,11,14)
• InChIKey: UWPXGNHYTITSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydrazinyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC传统名: 6-hydrazinyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• 别名: 6-hydrazinyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

登记号

• PubChem SID: 162218219
• PubChem CID: 612763

理论计算性质

• Acid pKa: 18.203344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9307666
• LogD (pH = 7.4): 0.93391496
• Log P: 0.93401444
• 摩尔折射率: 59.4609 cm^3
• 极化性: 15.626597 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