5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 607204
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1[nH]n(c(=O)c1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-16-8-6-7-11-20(16)24-12-13-25(17(2)15-24)22(28)19-14-21(27)26(23-19)18-9-4-3-5-10-18/h3-11,14,17,23H,12-13,15H2,1-2H3
• InChIKey: GBXKBTLRVZVTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.0309725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4627984
• LogD (pH = 7.4): 1.8131917
• Log P: 2.7645528
• 摩尔折射率: 121.2454 cm^3
• 极化性: 41.239723 Å^3
• 极化表面积: 55.89 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: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 3