1-[(3,4-dimethylphenyl)methyl]-4-(1-methyl-1H-pyrazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 349410
• 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(Cc3cc(c(cc3)C)C)CC2)cn(nc1)C
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-4-5-15(8-14(13)2)10-21-6-7-22(12-17(21)23)18(24)16-9-19-20(3)11-16/h4-5,8-9,11H,6-7,10,12H2,1-3H3
• InChIKey: ZGDRHWKMOGDDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-(1-methyl-1H-pyrazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-(1-methylpyrazole-4-carbonyl)piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404144
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3972684
• LogD (pH = 7.4): 1.3972819
• Log P: 1.3972821
• 摩尔折射率: 104.2594 cm^3
• 极化性: 34.55594 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: 0.42
• LOG S: -1.94
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3