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

• ChemBase编号: 663736
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(nn(c1)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C17H20N4O2/c1-12-4-6-14(7-5-12)21-9-8-20(11-16(21)22)17(23)15-10-19(3)18-13(15)2/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: GQTKKJCRNWJBDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294895
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9485722
• LogD (pH = 7.4): 0.9487143
• Log P: 0.94871616
• 摩尔折射率: 98.9747 cm^3
• 极化性: 32.706604 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: 0.45
• LOG S: -1.86
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2