5-methyl-1-(2-methylphenyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 414701
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)CN(Cc2cn(nc2)c2ccccc2)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1Cc1cnn(c1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O/c1-17-8-6-7-11-21(17)25-13-18(2)24(16-22(25)27)14-19-12-23-26(15-19)20-9-4-3-5-10-20/h3-12,15,18H,13-14,16H2,1-2H3
• InChIKey: SFZRJELYMQQQRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.521704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.13518
• LogD (pH = 7.4): 3.5270884
• Log P: 3.5352838
• 摩尔折射率: 107.9312 cm^3
• 极化性: 41.83111 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.48
• LOG S: -4.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4