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

• ChemBase编号: 700684
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2n[nH]c(c2)C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H29FN4O/c1-15(2)20-11-17(22-23-20)13-24-8-9-25(18(14-24)7-10-26)12-16-5-3-4-6-19(16)21/h3-6,11,15,18,26H,7-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: ZPNUCKOGEHGVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-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): 0.7918369
• LogD (pH = 7.4): 2.303449
• Log P: 2.5312746
• 摩尔折射率: 103.6182 cm^3
• 极化性: 39.49695 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: -2.17
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6