2-{[3-(difluoromethoxy)phenyl]methyl}-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 635761
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)Cc1cc(OC(F)F)ccc1
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C17H20F2N4O2/c1-21-5-7-22(8-6-21)14-10-16(24)23(20-11-14)12-13-3-2-4-15(9-13)25-17(18)19/h2-4,9-11,17H,5-8,12H2,1H3
• InChIKey: KWQMTBQJTAKIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(difluoromethoxy)phenyl]methyl}-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[3-(difluoromethoxy)phenyl]methyl}-5-(4-methylpiperazin-1-yl)pyridazin-3-one
• 别名: 2-[3-(difluoromethoxy)benzyl]-5-(4-methyl-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3903882
• LogD (pH = 7.4): 1.3526926
• Log P: 1.943006
• 摩尔折射率: 91.6866 cm^3
• 极化性: 33.65589 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4