4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 438740
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CN(Cc2cn(nc2)CC)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CCn1ncc(c1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O/c1-3-22-13-17(10-19-22)11-20-8-9-21(18(23)14-20)12-16-6-4-15(2)5-7-16/h4-7,10,13H,3,8-9,11-12,14H2,1-2H3
• InChIKey: YTMCPWCLJVCOEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.541637
• LogD (pH = 7.4): 1.8775585
• Log P: 1.884073
• 摩尔折射率: 103.6377 cm^3
• 极化性: 35.146706 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5