2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 364284
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C17H23FN4O/c1-20-8-9-21(13-16(20)5-10-23)12-14-11-15(18)3-4-17(14)22-7-2-6-19-22/h2-4,6-7,11,16,23H,5,8-10,12-13H2,1H3
• InChIKey: AHTTVYVWQHTUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-{4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-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): -1.330609
• LogD (pH = 7.4): 0.439213
• Log P: 1.4199075
• 摩尔折射率: 90.0568 cm^3
• 极化性: 34.72701 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: -1.27
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5