5-butyl-4-(1-methyl-1H-pyrazole-4-carbonyl)-1-(3-phenylphenyl)piperazin-2-one

• ChemBase编号: 561878
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: N1(C(=O)c2cn(nc2)C)CC(=O)N(CC1CCCC)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1cnn(c1)C)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c1-3-4-12-23-17-28(22-13-8-11-20(14-22)19-9-6-5-7-10-19)24(30)18-29(23)25(31)21-15-26-27(2)16-21/h5-11,13-16,23H,3-4,12,17-18H2,1-2H3
• InChIKey: MMKAVYVPSCUMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(1-methyl-1H-pyrazole-4-carbonyl)-1-(3-phenylphenyl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-(1-methylpyrazole-4-carbonyl)-1-(3-phenylphenyl)piperazin-2-one
• 别名: 1-(3-biphenylyl)-5-butyl-4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.278318
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.779371
• LogD (pH = 7.4): 3.7793846
• Log P: 3.7793849
• 摩尔折射率: 132.623 cm^3
• 极化性: 47.483788 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.11
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6