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

• ChemBase编号: 314169
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H31FN4O/c1-21(2,3)15-26-10-9-25(14-19(26)8-11-27)13-17-12-23-24-20(17)16-4-6-18(22)7-5-16/h4-7,12,19,27H,8-11,13-15H2,1-3H3,(H,23,24)
• InChIKey: DUSQKZASBVYRSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07446681
• LogD (pH = 7.4): 1.6520684
• Log P: 3.2936525
• 摩尔折射率: 108.289 cm^3
• 极化性: 42.775257 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: 4.03
• LOG S: -2.2
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7