4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 631527
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: n1(nc(c(c1)CN1CC(=O)NCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: O=C1NCCN(C1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C21H20F2N4O/c1-14-4-2-3-5-17(14)21-15(11-26-9-8-24-20(28)13-26)12-27(25-21)19-7-6-16(22)10-18(19)23/h2-7,10,12H,8-9,11,13H2,1H3,(H,24,28)
• InChIKey: FFYIEFHQUUGLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}piperazin-2-one
• 别名: 4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.480318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9622507
• LogD (pH = 7.4): 3.5398486
• Log P: 3.555554
• 摩尔折射率: 104.0351 cm^3
• 极化性: 40.632793 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4