5-methyl-3-(oxan-4-yl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-1,2,4-triazole

• ChemBase编号: 536754
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: n1(nc(nc1C)C1CCOCC1)c1nn2c(nnc2)cc1
• Canonical SMILES: Cc1nc(nn1c1ccc2n(n1)cnn2)C1CCOCC1
• InChI: InChI=1S/C13H15N7O/c1-9-15-13(10-4-6-21-7-5-10)18-20(9)12-3-2-11-16-14-8-19(11)17-12/h2-3,8,10H,4-7H2,1H3
• InChIKey: NKVBSWUZEYNITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(oxan-4-yl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-1,2,4-triazole
• IUPAC传统名: 5-methyl-3-(oxan-4-yl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1,2,4-triazole
• 别名: 6-[5-methyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl][1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.63511723
• LogD (pH = 7.4): 0.63535297
• Log P: 0.63535595
• 摩尔折射率: 89.6549 cm^3
• 极化性: 27.970964 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.33
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 2