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

• ChemBase编号: 514981
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1(C(=O)c2n[nH]cc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1cc[nH]n1)c1ccc(cc1)C
• InChI: InChI=1S/C16H18N4O2/c1-11-3-5-13(6-4-11)20-9-12(2)19(10-15(20)21)16(22)14-7-8-17-18-14/h3-8,12H,9-10H2,1-2H3,(H,17,18)
• InChIKey: ZCBXWVRVQLAAIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.254519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4960859
• LogD (pH = 7.4): 1.495493
• Log P: 1.4960953
• 摩尔折射率: 83.214 cm^3
• 极化性: 31.031626 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.01
• LOG S: -2.69
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2