1-(4-methylphenyl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one

• ChemBase编号: 588855
• 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)cn(nc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H22N4O2/c1-13(2)22-11-15(10-19-22)18(24)20-8-9-21(17(23)12-20)16-6-4-14(3)5-7-16/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChIKey: UMMJKVJSCKPYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one
• IUPAC传统名: 4-(1-isopropylpyrazole-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.590717
• LogD (pH = 7.4): 1.5907288
• Log P: 1.590729
• 摩尔折射率: 103.5506 cm^3
• 极化性: 34.621685 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: 0.87
• LOG S: -2.32
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3