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

• ChemBase编号: 323818
• 分子式: C21H30F2N4O
• 平均质量: 392.4859064
• 单一同位素质量: 392.23876804
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C21H30F2N4O/c1-15(2)9-17-11-18(25-24-17)13-26-6-7-27(19(14-26)5-8-28)12-16-3-4-20(22)21(23)10-16/h3-4,10-11,15,19,28H,5-9,12-14H2,1-2H3,(H,24,25)
• InChIKey: XAYWTQBIUHLTKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.604739
• LogD (pH = 7.4): 2.915593
• Log P: 3.0405912
• 摩尔折射率: 108.5126 cm^3
• 极化性: 41.017 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.343021
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 3.82
• LOG S: -3.09
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2