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

• ChemBase编号: 429102
• 分子式: C20H28F2N4O
• 平均质量: 378.4593264
• 单一同位素质量: 378.22311798
• SMILES: n1(ncc(c1)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H28F2N4O/c1-15(2)26-13-17(10-23-26)11-24-6-7-25(18(14-24)5-8-27)12-16-3-4-19(21)20(22)9-16/h3-4,9-10,13,15,18,27H,5-8,11-12,14H2,1-2H3
• InChIKey: ZDRYYXYZWBGVSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-isopropylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[(1-isopropyl-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): 0.54057866
• LogD (pH = 7.4): 2.118318
• Log P: 2.402507
• 摩尔折射率: 114.5949 cm^3
• 极化性: 39.18005 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: 2.94
• LOG S: -2.68
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6