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

• ChemBase编号: 586636
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(C(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)C)ncc(c1)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-7-15(2)9-18(8-14)12-22-5-6-23(13-19(22)25)20(26)17(4)24-11-16(3)10-21-24/h7-11,17H,5-6,12-13H2,1-4H3
• InChIKey: RAUCZNVDDLQXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(4-methylpyrazol-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[2-(4-methyl-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): 2.2997718
• LogD (pH = 7.4): 2.299867
• Log P: 2.299868
• 摩尔折射率: 112.6229 cm^3
• 极化性: 38.44357 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: 2.41
• LOG S: -3.84
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4