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

• ChemBase编号: 853019
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)c2cn(nc2)C)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H20N4O2/c1-12-5-4-6-15(7-12)21-9-13(2)20(11-16(21)22)17(23)14-8-18-19(3)10-14/h4-8,10,13H,9,11H2,1-3H3
• InChIKey: PHCPRDUKBUWTHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279848
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2339073
• LogD (pH = 7.4): 1.2339208
• Log P: 1.233921
• 摩尔折射率: 98.802 cm^3
• 极化性: 32.785305 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2