1-ethyl-4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 715820
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C23H27FN4/c1-3-26-10-12-27(13-11-26)16-20-17-28(22-9-4-6-18(2)14-22)25-23(20)19-7-5-8-21(24)15-19/h4-9,14-15,17H,3,10-13,16H2,1-2H3
• InChIKey: AWCWBDVZKJMSBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-ethyl-4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazine
• 别名: 1-ethyl-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): 1.9852165
• LogD (pH = 7.4): 3.7298899
• Log P: 4.8935876
• 摩尔折射率: 113.7829 cm^3
• 极化性: 45.040176 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.14
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5