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

• ChemBase编号: 340647
• 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)CCc2c([nH]nc2C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N4O2/c1-13-6-4-5-7-17(13)23-11-10-22(12-19(23)25)18(24)9-8-16-14(2)20-21-15(16)3/h4-7H,8-12H2,1-3H3,(H,20,21)
• InChIKey: OLTAPCSXQHLZEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4459088
• LogD (pH = 7.4): 1.4492922
• Log P: 1.4493355
• 摩尔折射率: 97.5608 cm^3
• 极化性: 36.590492 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4