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

• ChemBase编号: 537716
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1C(C(=O)N(CC1)C)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCN(C(=O)C1C)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O/c1-17-8-10-22(11-9-17)28-16-21(15-27-13-12-26(4)24(29)19(27)3)23(25-28)20-7-5-6-18(2)14-20/h5-11,14,16,19H,12-13,15H2,1-4H3
• InChIKey: BMTIJNFKWLFMGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.434898
• LogD (pH = 7.4): 4.5107
• Log P: 4.5760117
• 摩尔折射率: 118.0341 cm^3
• 极化性: 46.85385 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: 4.05
• LOG S: -5.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4