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

• ChemBase编号: 405831
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1)C(n1nccc1)CC
• Canonical SMILES: CCC(C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)n1cccn1
• InChI: InChI=1S/C20H26N4O2/c1-4-18(24-9-5-8-21-24)20(26)23-11-10-22(19(25)14-23)13-17-7-6-15(2)16(3)12-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3
• InChIKey: JLFYMSJHPDUVDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414299
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3088646
• LogD (pH = 7.4): 2.3089678
• Log P: 2.308969
• 摩尔折射率: 112.1057 cm^3
• 极化性: 38.520367 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5