5-{4-[2-(2,4-difluorophenoxy)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 489423
• 分子式: C17H18F2N4O3
• 平均质量: 364.3466264
• 单一同位素质量: 364.1346969
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)COc2c(cc(cc2)F)F)CC1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H18F2N4O3/c1-21-16(24)9-13(10-20-21)22-4-6-23(7-5-22)17(25)11-26-15-3-2-12(18)8-14(15)19/h2-3,8-10H,4-7,11H2,1H3
• InChIKey: PZFHILDZONNYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(2,4-difluorophenoxy)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[2-(2,4-difluorophenoxy)acetyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(2,4-difluorophenoxy)acetyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.55798
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47864708
• LogD (pH = 7.4): 0.47864777
• Log P: 0.47864777
• 摩尔折射率: 91.268 cm^3
• 极化性: 33.37966 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.38
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4