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

• ChemBase编号: 544372
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C25H31FN4O2/c1-2-32-24-8-6-19(7-9-24)16-30-12-11-29(18-23(30)10-13-31)17-21-15-27-28-25(21)20-4-3-5-22(26)14-20/h3-9,14-15,23,31H,2,10-13,16-18H2,1H3,(H,27,28)
• InChIKey: JDEGIPQGLQEFPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9328346
• LogD (pH = 7.4): 2.707507
• Log P: 3.5949583
• 摩尔折射率: 125.9711 cm^3
• 极化性: 49.361786 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 4.31
• LOG S: -2.98
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7