4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 864343
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O2/c1-4-15-13(3)17(20-19-15)18(24)21-9-10-22(16(23)11-21)14-7-5-12(2)6-8-14/h5-8H,4,9-11H2,1-3H3,(H,19,20)
• InChIKey: MBWUEUMGWWMQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.667904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9588865
• LogD (pH = 7.4): 1.9589742
• Log P: 1.9589984
• 摩尔折射率: 93.3043 cm^3
• 极化性: 34.548244 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.41
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3