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

• ChemBase编号: 663806
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2cn(nc2)C)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H20N4O3/c1-12-9-21(14-4-6-15(24-3)7-5-14)16(22)11-20(12)17(23)13-8-18-19(2)10-13/h4-8,10,12H,9,11H2,1-3H3
• InChIKey: RJDUQZPPBWILBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.285747
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5628147
• LogD (pH = 7.4): 0.5628282
• Log P: 0.56282836
• 摩尔折射率: 100.224 cm^3
• 极化性: 33.561676 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.77
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3