1-[(3,5-dimethylphenyl)methyl]-4-(1-methyl-1H-pyrazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 793054
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nn(cc1)C)C(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-8-14(2)10-15(9-13)11-21-6-7-22(12-17(21)23)18(24)16-4-5-20(3)19-16/h4-5,8-10H,6-7,11-12H2,1-3H3
• InChIKey: VLWCYMQOVCUHIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(1-methyl-1H-pyrazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402096
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7831311
• LogD (pH = 7.4): 1.7831324
• Log P: 1.7831324
• 摩尔折射率: 103.8874 cm^3
• 极化性: 34.560143 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: -0.2
• LOG S: -2.72
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3