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

• ChemBase编号: 752810
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: n1(ncc(c1)CN1CC(N(CC1)CCCc1ccccc1)CCO)c1c(F)cccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C25H31FN4O/c26-24-10-4-5-11-25(24)30-19-22(17-27-30)18-28-14-15-29(23(20-28)12-16-31)13-6-9-21-7-2-1-3-8-21/h1-5,7-8,10-11,17,19,23,31H,6,9,12-16,18,20H2
• InChIKey: AXEXRAZVQLVEKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8842359
• LogD (pH = 7.4): 2.6026518
• Log P: 3.8776104
• 摩尔折射率: 124.0254 cm^3
• 极化性: 47.943256 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.87
• LOG S: -4.03
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 9