4-(1-methyl-1H-pyrazole-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 728773
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(nn(cc1)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C16H18N4O2/c1-12-3-5-13(6-4-12)20-10-9-19(11-15(20)21)16(22)14-7-8-18(2)17-14/h3-8H,9-11H2,1-2H3
• InChIKey: AZWOKPOJMSYSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazole-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• 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
• Acid pKa: 14.293123
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.203195
• LogD (pH = 7.4): 1.2031963
• Log P: 1.2031963
• 摩尔折射率: 94.0112 cm^3
• 极化性: 30.952866 Å^3

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.15