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

• ChemBase编号: 513002
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(cc(c3)C)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-5-6-24-16(4)18(12-21-24)20(26)22-7-8-23(19(25)13-22)17-10-14(2)9-15(3)11-17/h9-12H,5-8,13H2,1-4H3
• InChIKey: DTAUJLJPVTZQLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291216
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4096153
• LogD (pH = 7.4): 2.4096584
• Log P: 2.4096591
• 摩尔折射率: 113.8467 cm^3
• 极化性: 38.14528 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: 1.97
• LOG S: -3.47
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4