5-methyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 562208
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CN(C(=O)CCc2cn(nc2)C)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCc1cnn(c1)C)c1ccccc1C
• InChI: InChI=1S/C19H24N4O2/c1-14-6-4-5-7-17(14)23-11-15(2)22(13-19(23)25)18(24)9-8-16-10-20-21(3)12-16/h4-7,10,12,15H,8-9,11,13H2,1-3H3
• InChIKey: ICADQUFAQVJEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(2-methylphenyl)-4-[3-(1-methylpyrazol-4-yl)propanoyl]piperazin-2-one
• 别名: 5-methyl-1-(2-methylphenyl)-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.28966
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6585518
• LogD (pH = 7.4): 1.6586537
• Log P: 1.658655
• 摩尔折射率: 107.4544 cm^3
• 极化性: 36.667904 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4