1-(4-methoxyphenyl)-3-methyl-4-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 421827
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(=O)N(CCN(C1C)C(=O)CCn1nc(c(c1C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14-15(2)22-25(16(14)3)11-10-20(26)23-12-13-24(21(27)17(23)4)18-6-8-19(28-5)9-7-18/h6-9,17H,10-13H2,1-5H3
• InChIKey: RMUSZFDTLFYTFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.32585
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6140875
• LogD (pH = 7.4): 1.6167495
• Log P: 1.6167836
• 摩尔折射率: 118.6093 cm^3
• 极化性: 40.957546 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.05
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5