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

• ChemBase编号: 634107
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)CN(C(=O)CCn2nccc2)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCn1cccn1)c1ccccc1C
• InChI: InChI=1S/C18H22N4O2/c1-14-6-3-4-7-16(14)22-12-15(2)21(13-18(22)24)17(23)8-11-20-10-5-9-19-20/h3-7,9-10,15H,8,11-13H2,1-2H3
• InChIKey: HGAWVAWAMOTIIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289634
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2911993
• LogD (pH = 7.4): 1.2913325
• Log P: 1.2913342
• 摩尔折射率: 102.3298 cm^3
• 极化性: 34.91015 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.0
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4