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

• ChemBase编号: 693378
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1)C(n1nccc1)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)C(n1cccn1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-9-15(2)11-17(10-14)12-21-7-8-22(13-18(21)24)19(25)16(3)23-6-4-5-20-23/h4-6,9-11,16H,7-8,12-13H2,1-3H3
• InChIKey: GAGBSGLIAGRKHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414305
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7863417
• LogD (pH = 7.4): 1.7864454
• Log P: 1.7864467
• 摩尔折射率: 107.5817 cm^3
• 极化性: 36.6811 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: 1.95
• LOG S: -3.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4