6-hydrazinyl-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase编号: 123538
• 分子式: C6H8N6
• 平均质量: 164.16792
• 单一同位素质量: 164.08104429
• SMILES: n12c(nnc2C)ccc(n1)NN
• Canonical SMILES: NNc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C6H8N6/c1-4-9-10-6-3-2-5(8-7)11-12(4)6/h2-3H,7H2,1H3,(H,8,11)
• InChIKey: DUUVFESJTYGYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydrazinyl-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC传统名: 6-hydrazinyl-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
• 别名: 6-hydrazinyl-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine; 6-hydrazino-3-methyl[1,2,4]triazolo[4,3-b]pyridazine

登记号

• CAS号: 7190-90-1
• MDL号: MFCD01127803
• PubChem SID: 162217891
• PubChem CID: 12583717

理论计算性质

• Acid pKa: 18.351713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20196484
• LogD (pH = 7.4): -0.1983603
• Log P: -0.19831418
• 摩尔折射率: 58.4507 cm^3
• 极化性: 15.884887 Å^3
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true