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

• ChemBase编号: 423803
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(C(C1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1N1C(C)CN(CC1=O)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C24H28N4O2/c1-17-10-8-9-13-22(17)27-18(2)14-26(16-23(27)29)15-21-19(3)25(4)28(24(21)30)20-11-6-5-7-12-20/h5-13,18H,14-16H2,1-4H3
• InChIKey: NMQOCEVGGRBKKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.508703
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7266469
• LogD (pH = 7.4): 2.5451775
• Log P: 2.5773203
• 摩尔折射率: 119.2442 cm^3
• 极化性: 45.299404 Å^3
• 极化表面积: 47.1 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: 2.69
• LOG S: -3.18
• 极化表面积: 50.48 Å^2
• 可自由旋转的化学键: 4