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

• ChemBase编号: 325299
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCN(CC1)C(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C23H25FN4O/c1-17-5-3-8-22(13-17)28-16-20(15-26-9-11-27(12-10-26)18(2)29)23(25-28)19-6-4-7-21(24)14-19/h3-8,13-14,16H,9-12,15H2,1-2H3
• InChIKey: OVPUWSZBOQDLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(3-fluorophenyl)-1-(3-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): 2.361378
• LogD (pH = 7.4): 3.6471887
• Log P: 3.763674
• 摩尔折射率: 113.3055 cm^3
• 极化性: 44.67588 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: 4.01
• LOG S: -3.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4