4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 856362
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)CN(Cc2c(nn(c2)C)C)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1c1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C22H24N4O/c1-17-19(14-24(2)23-17)15-25-12-13-26(22(27)16-25)21-11-7-6-10-20(21)18-8-4-3-5-9-18/h3-11,14H,12-13,15-16H2,1-2H3
• InChIKey: ITFAJAGIVUGEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.51958
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.233702
• LogD (pH = 7.4): 2.714555
• Log P: 2.7259245
• 摩尔折射率: 118.7406 cm^3
• 极化性: 42.439728 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: 2.79
• LOG S: -4.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4