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

• ChemBase编号: 860542
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C24H29FN4O/c1-18-5-7-19(8-6-18)15-29-11-10-28(17-23(29)9-12-30)16-21-14-26-27-24(21)20-3-2-4-22(25)13-20/h2-8,13-14,23,30H,9-12,15-17H2,1H3,(H,26,27)
• InChIKey: PZCSKNDBULZYLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0560526
• LogD (pH = 7.4): 2.8127635
• Log P: 3.909243
• 摩尔折射率: 119.8005 cm^3
• 极化性: 46.77851 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 4.36
• LOG S: -3.05
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7