5-methyl-4-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 653367
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CN(Cc2c(n(nc2)CC=C)C)C(C1)C)c1c(C)cccc1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H26N4O/c1-5-10-24-17(4)18(11-21-24)13-22-14-20(25)23(12-16(22)3)19-9-7-6-8-15(19)2/h5-9,11,16H,1,10,12-14H2,2-4H3
• InChIKey: SQYHUDQVVHZIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-4-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.521698
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2833767
• LogD (pH = 7.4): 2.795478
• Log P: 2.8081365
• 摩尔折射率: 112.7853 cm^3
• 极化性: 38.585464 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5