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

• ChemBase编号: 684996
• 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(Cc3ccc(cc3)C)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O2/c1-3-22-16(8-9-19-22)18(24)21-11-10-20(17(23)13-21)12-15-6-4-14(2)5-7-15/h4-9H,3,10-13H2,1-2H3
• InChIKey: GGGOUMZGWMFHLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402422
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.160656
• LogD (pH = 7.4): 1.1606696
• Log P: 1.1606698
• 摩尔折射率: 103.8443 cm^3
• 极化性: 34.63338 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.78
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4