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

• ChemBase编号: 380732
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(C(C(=O)N2CC(=O)N(c3c(C)cccc3)CC2)C)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C(C(=O)N1CCN(C(=O)C1)c1ccccc1C)C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-7-5-6-8-17(13)22-10-9-21(12-18(22)24)19(25)16(4)23-15(3)11-14(2)20-23/h5-8,11,16H,9-10,12H2,1-4H3
• InChIKey: SFMAPBNMUAHGRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.298983
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5350872
• LogD (pH = 7.4): 1.5374124
• Log P: 1.5374422
• 摩尔折射率: 107.4467 cm^3
• 极化性: 36.591167 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3