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

• ChemBase编号: 485241
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C23H27FN4O/c1-18-4-2-7-22(14-18)28-17-20(16-27-10-8-26(9-11-27)12-13-29)23(25-28)19-5-3-6-21(24)15-19/h2-7,14-15,17,29H,8-13,16H2,1H3
• InChIKey: GEVJCAPGIMVQHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-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): 1.2333295
• LogD (pH = 7.4): 3.0079002
• Log P: 3.8466778
• 摩尔折射率: 115.3266 cm^3
• 极化性: 45.62517 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: 4.33
• LOG S: -3.31
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6