1-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 368808
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCN(CC1)C(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O/c1-18-7-9-23(10-8-18)28-17-22(16-26-11-13-27(14-12-26)20(3)29)24(25-28)21-6-4-5-19(2)15-21/h4-10,15,17H,11-14,16H2,1-3H3
• InChIKey: SFOAJVUQAYZUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5835404
• LogD (pH = 7.4): 3.9761236
• Log P: 4.1343937
• 摩尔折射率: 118.1303 cm^3
• 极化性: 46.853855 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4