8-methoxy-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase编号: 93131
• 分子式: C13H9F3N4O
• 平均质量: 294.2319696
• 单一同位素质量: 294.07284559
• SMILES: n12c(nnc1c(ccn2)OC)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: COc1ccnn2c1nnc2c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N4O/c1-21-10-6-7-17-20-11(18-19-12(10)20)8-2-4-9(5-3-8)13(14,15)16/h2-7H,1H3
• InChIKey: CDSVHLBHIDYTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC传统名: 8-methoxy-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• 别名: 8-Methoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazolo[4,3-b]pyridazine 97%

登记号

• MDL号: MFCD01073588
• PubChem SID: 162079816
• PubChem CID: 40429035

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4374607
• LogD (pH = 7.4): 2.4374683
• Log P: 2.4374685
• 摩尔折射率: 91.5283 cm^3
• 极化性: 25.455292 Å^3
• 极化表面积: 52.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 142°C

安全信息

• 保存注意事项: Irritant