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

• ChemBase编号: 480058
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-16-6-8-19(9-7-16)14-23-11-12-24(15-21(23)27)20(26)5-4-10-25-18(3)13-17(2)22-25/h6-9,13H,4-5,10-12,14-15H2,1-3H3
• InChIKey: NXFKXOBWVLCKEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416964
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5578051
• LogD (pH = 7.4): 1.5608279
• Log P: 1.5608665
• 摩尔折射率: 117.2422 cm^3
• 极化性: 40.279705 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6