1-[(3,5-dimethylphenyl)methyl]-4-(1-ethyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 715291
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-4-23-17(5-6-20-23)19(25)22-8-7-21(18(24)13-22)12-16-10-14(2)9-15(3)11-16/h5-6,9-11H,4,7-8,12-13H2,1-3H3
• InChIKey: ADJNMRMUKQONFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402418
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6740774
• LogD (pH = 7.4): 1.674091
• Log P: 1.6740911
• 摩尔折射率: 108.8855 cm^3
• 极化性: 36.39526 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: 0.33
• LOG S: -3.27
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4