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

• ChemBase编号: 603504
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-7-15(2)9-18(8-14)11-22-5-6-23(12-19(22)25)20(26)13-24-17(4)10-16(3)21-24/h7-10H,5-6,11-13H2,1-4H3
• InChIKey: QLSAFZCJBNLLDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414701
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5460967
• LogD (pH = 7.4): 1.5485822
• Log P: 1.548614
• 摩尔折射率: 112.829 cm^3
• 极化性: 38.362984 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: 2.52
• LOG S: -3.94
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4