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

• ChemBase编号: 552891
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: n1(ncc(c1)CN1CC(N(CC(C)C)CC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H29FN4O/c1-16(2)12-24-9-8-23(15-20(24)7-10-26)13-17-11-22-25(14-17)19-5-3-18(21)4-6-19/h3-6,11,14,16,20,26H,7-10,12-13,15H2,1-2H3
• InChIKey: MMFJAADTNCXELR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52415437
• LogD (pH = 7.4): 1.0811551
• Log P: 2.6642106
• 摩尔折射率: 103.801 cm^3
• 极化性: 40.250294 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: 3.94
• LOG S: -2.54
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6