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

• ChemBase编号: 498921
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: n1(nc(c(c1)CN1CCN(CC1)CCO)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1cn(nc1c1ccc(cc1)OC)c1ccccc1F
• InChI: InChI=1S/C23H27FN4O2/c1-30-20-8-6-18(7-9-20)23-19(16-27-12-10-26(11-13-27)14-15-29)17-28(25-23)22-5-3-2-4-21(22)24/h2-9,17,29H,10-16H2,1H3
• InChIKey: JGOSRDFBAZOPCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5721355
• LogD (pH = 7.4): 2.3464763
• Log P: 3.175585
• 摩尔折射率: 116.7486 cm^3
• 极化性: 46.363094 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -2.37
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6