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

• ChemBase编号: 700297
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1)C)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-5-6-18(11-15(14)2)12-24-9-10-25(13-21(24)27)20(26)8-7-19-16(3)17(4)22-23-19/h5-6,11H,7-10,12-13H2,1-4H3,(H,22,23)
• InChIKey: YPPNOIRNIDFVJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2849998
• LogD (pH = 7.4): 2.2852356
• Log P: 2.2852387
• 摩尔折射率: 107.4629 cm^3
• 极化性: 40.204594 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5