1-(3,5-dimethylphenyl)-4-(3-ethyl-1H-pyrazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 613401
• 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(c3cc(cc(c3)C)C)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C18H22N4O2/c1-4-16-15(10-19-20-16)18(24)21-5-6-22(17(23)11-21)14-8-12(2)7-13(3)9-14/h7-10H,4-6,11H2,1-3H3,(H,19,20)
• InChIKey: AQMKXUIIBZFHBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.474374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0388396
• LogD (pH = 7.4): 2.038959
• Log P: 2.0389974
• 摩尔折射率: 93.4268 cm^3
• 极化性: 34.547012 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.59
• LOG S: -2.94
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3