4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 423196
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(nc(c(c1)CN1CC(=O)NCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: O=C1NCCN(C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C22H24N4O/c1-16-8-9-17(2)20(12-16)26-14-19(13-25-11-10-23-21(27)15-25)22(24-26)18-6-4-3-5-7-18/h3-9,12,14H,10-11,13,15H2,1-2H3,(H,23,27)
• InChIKey: GSOXVSVPEGSXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperazin-2-one
• 别名: 4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.154252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.048808
• LogD (pH = 7.4): 3.759969
• Log P: 3.7835715
• 摩尔折射率: 108.6435 cm^3
• 极化性: 43.161514 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: 4.38
• LOG S: -3.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4