2-{1-[(2-fluorophenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 580457
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C21H31FN4O/c1-16(2)11-18-12-19(24-23-18)14-25-8-9-26(20(15-25)7-10-27)13-17-5-3-4-6-21(17)22/h3-6,12,16,20,27H,7-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: XTYYENLEWZGUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluorobenzyl)-4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.343021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.149172
• LogD (pH = 7.4): 2.6661165
• Log P: 2.8978894
• 摩尔折射率: 108.2962 cm^3
• 极化性: 41.337723 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -2.44
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7