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

• ChemBase编号: 489287
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C21H21FN4O/c1-15-4-2-7-19(10-15)26-13-17(12-25-9-8-23-20(27)14-25)21(24-26)16-5-3-6-18(22)11-16/h2-7,10-11,13H,8-9,12,14H2,1H3,(H,23,27)
• InChIKey: PLUGWLOHQWMOHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.494282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8006065
• LogD (pH = 7.4): 3.3962235
• Log P: 3.4128518
• 摩尔折射率: 103.8187 cm^3
• 极化性: 40.98683 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4