4-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 631860
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C21H19FN4O2/c1-14-6-8-15(9-7-14)26-11-10-25(13-20(26)27)21(28)19-12-18(23-24-19)16-4-2-3-5-17(16)22/h2-9,12H,10-11,13H2,1H3,(H,23,24)
• InChIKey: OTOXNZSIYPZKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.037186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7893188
• LogD (pH = 7.4): 2.7797933
• Log P: 2.7894487
• 摩尔折射率: 104.0253 cm^3
• 极化性: 39.77972 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.61
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3