[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-fluorophenyl]methanol

• ChemBase编号: 436186
• 分子式: C13H15FN2O
• 平均质量: 234.2694032
• 单一同位素质量: 234.11684133
• SMILES: c1(c(nn(c1)CC)C)c1cc(c(cc1)F)CO
• Canonical SMILES: OCc1cc(ccc1F)c1cn(nc1C)CC
• InChI: InChI=1S/C13H15FN2O/c1-3-16-7-12(9(2)15-16)10-4-5-13(14)11(6-10)8-17/h4-7,17H,3,8H2,1-2H3
• InChIKey: OYUABGYKLYXGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-fluorophenyl]methanol
• IUPAC传统名: [5-(1-ethyl-3-methylpyrazol-4-yl)-2-fluorophenyl]methanol
• 别名: [5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-fluorophenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.454865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9113333
• LogD (pH = 7.4): 1.9118549
• Log P: 1.9118615
• 摩尔折射率: 76.47 cm^3
• 极化性: 25.547506 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.51
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 3