2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)ethan-1-ol

• ChemBase编号: 311194
• 分子式: C8H11N5O
• 平均质量: 193.20584
• 单一同位素质量: 193.09636
• SMILES: n12c(nnc2C)ccc(n1)NCCO
• Canonical SMILES: OCCNc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C8H11N5O/c1-6-10-11-8-3-2-7(9-4-5-14)12-13(6)8/h2-3,14H,4-5H2,1H3,(H,9,12)
• InChIKey: VRKDRVISLKMWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)ethanol
• 别名: 2-[(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethanol

登记号

• CAS号: 915920-57-9
• MDL号: MFCD08691744

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8076183
• LogD (pH = 7.4): -0.8072849
• Log P: -0.80728066
• 摩尔折射率: 65.2301 cm^3
• 极化性: 18.776426 Å^3
• 极化表面积: 75.34 Å^2