2-(4-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 699054
• 分子式: C22H24ClFN4O
• 平均质量: 414.9035632
• 单一同位素质量: 414.16226731
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C22H24ClFN4O/c23-21-4-2-1-3-20(21)22-17(15-27-11-9-26(10-12-27)13-14-29)16-28(25-22)19-7-5-18(24)6-8-19/h1-8,16,29H,9-15H2
• InChIKey: OCJPRCYQDAHRBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.454205
• LogD (pH = 7.4): 3.220269
• Log P: 3.937301
• 摩尔折射率: 115.0902 cm^3
• 极化性: 45.711617 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -3.92
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6