{2-fluoro-5-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]phenyl}methanol

• ChemBase编号: 490681
• 分子式: C16H14FN3O
• 平均质量: 283.3002632
• 单一同位素质量: 283.1120903
• SMILES: n1cn(cc1)Cc1cnc(c2cc(c(cc2)F)CO)cc1
• Canonical SMILES: OCc1cc(ccc1F)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C16H14FN3O/c17-15-3-2-13(7-14(15)10-21)16-4-1-12(8-19-16)9-20-6-5-18-11-20/h1-8,11,21H,9-10H2
• InChIKey: YUNGVUFOLGEPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-fluoro-5-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]phenyl}methanol
• IUPAC传统名: {2-fluoro-5-[5-(imidazol-1-ylmethyl)pyridin-2-yl]phenyl}methanol
• 别名: {2-fluoro-5-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.432473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4239637
• LogD (pH = 7.4): 1.9296151
• Log P: 1.9936804
• 摩尔折射率: 78.1617 cm^3
• 极化性: 30.644928 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.53
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4