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

• ChemBase编号: 352347
• 分子式: C23H26F2N4O
• 平均质量: 412.4755464
• 单一同位素质量: 412.20746791
• SMILES: n1(nc(c(c1)CN1CCN(CC1)CCO)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OCCN1CCN(CC1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C23H26F2N4O/c1-17-4-2-3-5-20(17)23-18(15-28-10-8-27(9-11-28)12-13-30)16-29(26-23)22-7-6-19(24)14-21(22)25/h2-7,14,16,30H,8-13,15H2,1H3
• InChIKey: RTVJMQYSEWGFNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3800647
• LogD (pH = 7.4): 3.154564
• Log P: 3.9893796
• 摩尔折射率: 115.543 cm^3
• 极化性: 45.25113 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -3.48
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6