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

• ChemBase编号: 706742
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nn(cc1)C)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C17H20N4O2/c1-13-3-5-14(6-4-13)11-20-9-10-21(12-16(20)22)17(23)15-7-8-19(2)18-15/h3-8H,9-12H2,1-2H3
• InChIKey: OPPPBCDNDDVCPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402098
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2697097
• LogD (pH = 7.4): 1.269711
• Log P: 1.269711
• 摩尔折射率: 98.8462 cm^3
• 极化性: 32.798866 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: -0.66
• LOG S: -2.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3