2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 483930
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cn(nc2)CC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H29FN4O2/c1-3-25-13-16(11-22-25)12-23-7-8-24(18(15-23)6-9-26)14-17-4-5-19(27-2)10-20(17)21/h4-5,10-11,13,18,26H,3,6-9,12,14-15H2,1-2H3
• InChIKey: QIPKKKSLVFBLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20493366
• LogD (pH = 7.4): 1.3868963
• Log P: 1.6855588
• 摩尔折射率: 116.4229 cm^3
• 极化性: 40.183342 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -0.84
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6