4-(1-methyl-1H-pyrazole-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 795654
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)cn(nc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C16H18N4O2/c1-12-3-5-14(6-4-12)20-8-7-19(11-15(20)21)16(22)13-9-17-18(2)10-13/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: QTSQRHBHEDJULH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8173323
• LogD (pH = 7.4): 0.8173458
• Log P: 0.81734604
• 摩尔折射率: 94.3832 cm^3
• 极化性: 30.948814 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.68
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2