4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 764447
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(=O)N(C(C1)C)c1c(C)cccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1CC(C)N(C(=O)C1)c1ccccc1C)C
• InChI: InChI=1S/C20H28N4O/c1-6-23-17(5)18(16(4)21-23)12-22-11-15(3)24(20(25)13-22)19-10-8-7-9-14(19)2/h7-10,15H,6,11-13H2,1-5H3
• InChIKey: FKSXANQTOBMSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.508753
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8449146
• LogD (pH = 7.4): 2.5424185
• Log P: 2.565065
• 摩尔折射率: 112.9627 cm^3
• 极化性: 38.66295 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -2.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3