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

• ChemBase编号: 677301
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: n1(c(nc(n1)C)COc1nn2c(nnc2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1nn(c(n1)COc1ccc2n(n1)cnn2)c1ccccc1C
• InChI: InChI=1S/C16H15N7O/c1-11-5-3-4-6-13(11)23-15(18-12(2)20-23)9-24-16-8-7-14-19-17-10-22(14)21-16/h3-8,10H,9H2,1-2H3
• InChIKey: FIQGUGIEQAOWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylphenyl)-5-({[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-1-(2-methylphenyl)-5-({[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}methyl)-1,2,4-triazole
• 别名: 6-{[3-methyl-1-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy}[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): 2.3189933
• LogD (pH = 7.4): 2.3190496
• Log P: 2.3190503
• 摩尔折射率: 101.9075 cm^3
• 极化性: 33.358223 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.93
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4