2-(3-fluoro-4-methoxyphenyl)-5-(1H-imidazol-1-ylmethyl)pyridine

• ChemBase编号: 314806
• 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)OC)F)cc1
• Canonical SMILES: COc1ccc(cc1F)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C16H14FN3O/c1-21-16-5-3-13(8-14(16)17)15-4-2-12(9-19-15)10-20-7-6-18-11-20/h2-9,11H,10H2,1H3
• InChIKey: CFTKMZIHRFRQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxyphenyl)-5-(1H-imidazol-1-ylmethyl)pyridine
• IUPAC传统名: 2-(3-fluoro-4-methoxyphenyl)-5-(imidazol-1-ylmethyl)pyridine
• 别名: 2-(3-fluoro-4-methoxyphenyl)-5-(1H-imidazol-1-ylmethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0373046
• LogD (pH = 7.4): 2.5393445
• Log P: 2.603359
• 摩尔折射率: 77.809 cm^3
• 极化性: 30.708641 Å^3
• 极化表面积: 39.94 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: 0
• Log P: 1.66
• LOG S: -2.68
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4