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

• ChemBase编号: 327632
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)CN(Cc2cn(nc2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O/c1-13-6-14(2)8-16(7-13)21-5-4-20(12-17(21)22)11-15-9-18-19(3)10-15/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: YIAQSDSIVPSNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.532242
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6667176
• LogD (pH = 7.4): 1.968576
• Log P: 1.9741718
• 摩尔折射率: 99.0953 cm^3
• 极化性: 33.217094 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3