2-{1-[(4-fluorophenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 836473
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: n1[nH]c(cc1CN1CC(N(Cc2ccc(F)cc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H29FN4O/c1-15(2)20-11-18(22-23-20)13-24-8-9-25(19(14-24)7-10-26)12-16-3-5-17(21)6-4-16/h3-6,11,15,19,26H,7-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: SZQZQQKFOXEEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.176841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62535167
• LogD (pH = 7.4): 2.2245734
• Log P: 2.5312746
• 摩尔折射率: 103.6182 cm^3
• 极化性: 39.497093 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -2.49
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6