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

• ChemBase编号: 443070
• 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)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-8-15(2)10-17(9-14)23-7-6-22(13-19(23)25)18(24)5-4-16-11-20-21(3)12-16/h8-12H,4-7,13H2,1-3H3
• InChIKey: QGPQZXXIRCSOCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302338
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7553982
• LogD (pH = 7.4): 1.7555002
• Log P: 1.7555015
• 摩尔折射率: 108.0768 cm^3
• 极化性: 36.5911 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: 1.55
• LOG S: -3.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4