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

• ChemBase编号: 570585
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2nn(cc2)C)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C17H20N4O3/c1-12-10-21(13-4-6-14(24-3)7-5-13)16(22)11-20(12)17(23)15-8-9-19(2)18-15/h4-9,12H,10-11H2,1-3H3
• InChIKey: LIMHJZFIWPKDGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283969
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9486774
• LogD (pH = 7.4): 0.9486786
• Log P: 0.94867873
• 摩尔折射率: 99.852 cm^3
• 极化性: 33.565704 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: -0.78
• LOG S: -2.24
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3