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

• ChemBase编号: 476051
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C)CCO)c1c(F)cccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C17H23FN4O/c1-20-7-8-21(13-15(20)6-9-23)11-14-10-19-22(12-14)17-5-3-2-4-16(17)18/h2-5,10,12,15,23H,6-9,11,13H2,1H3
• InChIKey: XCRUGHJVCVCZMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1889315
• LogD (pH = 7.4): 0.5851736
• Log P: 1.4199075
• 摩尔折射率: 90.0568 cm^3
• 极化性: 34.733955 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -1.52
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5