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

• ChemBase编号: 357123
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H24N4O3/c1-13-5-7-17(8-6-13)23-10-9-22(11-19(23)27)18(26)12-24-15(3)20(16(4)25)14(2)21-24/h5-8H,9-12H2,1-4H3
• InChIKey: IQUCHXVRPDTBOB-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-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.0108595
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52580297
• LogD (pH = 7.4): 0.52631885
• Log P: 0.5263254
• 摩尔折射率: 113.3556 cm^3
• 极化性: 38.50959 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.56
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4