4-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(2-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 743927
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(=O)N(CC1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(C)N(CC1=O)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H26N4O4/c1-13-10-24(17-8-6-7-9-18(17)29-5)19(27)11-23(13)20(28)12-25-15(3)21(16(4)26)14(2)22-25/h6-9,13H,10-12H2,1-5H3
• InChIKey: UDZMCFQEEQREHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(2-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-1-(2-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(2-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

Provided by Chembridge

• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.01

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.978622
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27128533
• LogD (pH = 7.4): 0.2718012
• Log P: 0.2718078
• 摩尔折射率: 119.1964 cm^3
• 极化性: 41.1235 Å^3
• 极化表面积: 84.74 Å^2