1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase编号: 852936
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)COc1ccc2n(n1)cnn2)c1ccccc1C
• InChI: InChI=1S/C19H22N6O2/c1-14-5-3-4-6-16(14)23-9-10-24(15(2)11-23)19(26)12-27-18-8-7-17-21-20-13-25(17)22-18/h3-8,13,15H,9-12H2,1-2H3
• InChIKey: UZZHXDCDLINNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 6-{2-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-2-oxoethoxy}[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 16.472946
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9074016
• LogD (pH = 7.4): 1.9158278
• Log P: 1.9159362
• 摩尔折射率: 114.4753 cm^3
• 极化性: 38.088486 Å^3
• 极化表面积: 75.86 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4