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

• ChemBase编号: 736020
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(=O)N(CC2C)c2ccccc2)ccc1
• Canonical SMILES: CC1CN(C(=O)CN1Cc1cccc(c1)n1nc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17-12-18(2)27(24-17)22-11-7-8-20(13-22)15-25-16-23(28)26(14-19(25)3)21-9-5-4-6-10-21/h4-13,19H,14-16H2,1-3H3
• InChIKey: MWEVOODTZAHIKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.523375
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.395252
• LogD (pH = 7.4): 3.3107672
• Log P: 3.352794
• 摩尔折射率: 112.6312 cm^3
• 极化性: 43.592 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: 3.94
• LOG S: -5.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4