1-[4-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 833336
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1c(nn(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-17-21(23(29)26-15-13-25(14-16-26)18(2)28)22(19-9-5-3-6-10-19)24-27(17)20-11-7-4-8-12-20/h3-12H,13-16H2,1-2H3
• InChIKey: DJOUGYSJIGJRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(5-methyl-1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-acetyl-4-[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6636808
• LogD (pH = 7.4): 2.6637073
• Log P: 2.6637077
• 摩尔折射率: 113.5267 cm^3
• 极化性: 44.50334 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.84
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3