2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 863987
• 分子式: C20H28F2N4O
• 平均质量: 378.4593264
• 单一同位素质量: 378.22311798
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnn(c1C)CC
• InChI: InChI=1S/C20H28F2N4O/c1-3-26-15(2)17(11-23-26)13-24-7-8-25(18(14-24)6-9-27)12-16-4-5-19(21)20(22)10-16/h4-5,10-11,18,27H,3,6-9,12-14H2,1-2H3
• InChIKey: AZFXPKIPPTXXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.101842456
• LogD (pH = 7.4): 1.7752043
• Log P: 2.1854932
• 摩尔折射率: 115.3258 cm^3
• 极化性: 39.10384 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.63
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6