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

• ChemBase编号: 658703
• 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(c3c(C)cccc3)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C18H22N4O2/c1-4-22-14(3)15(11-19-22)18(24)20-9-10-21(17(23)12-20)16-8-6-5-7-13(16)2/h5-8,11H,4,9-10,12H2,1-3H3
• InChIKey: WSRVYHHCTGQIRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290161
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3736713
• LogD (pH = 7.4): 1.3737147
• Log P: 1.3737153
• 摩尔折射率: 104.2815 cm^3
• 极化性: 34.545837 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.98
• LOG S: -2.42
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3