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

• ChemBase编号: 358612
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-6-16-12-18(22(4)21-16)20(26)23-7-8-24(19(25)13-23)17-10-14(2)9-15(3)11-17/h9-12H,5-8,13H2,1-4H3
• InChIKey: WKFMOCZREGZJJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289725
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5271552
• LogD (pH = 7.4): 2.527242
• Log P: 2.5272431
• 摩尔折射率: 113.1213 cm^3
• 极化性: 38.1449 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.94
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4