4-(2-fluoro-4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 122827
• 分子式: C13H14FN3O
• 平均质量: 247.2681632
• 单一同位素质量: 247.1120903
• SMILES: c12C(c3c(cc(cc3)OC)F)NCCc1nc[nH]2
• Canonical SMILES: COc1ccc(c(c1)F)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C13H14FN3O/c1-18-8-2-3-9(10(14)6-8)12-13-11(4-5-15-12)16-7-17-13/h2-3,6-7,12,15H,4-5H2,1H3,(H,16,17)
• InChIKey: IJBBWLLIWZYCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(2-fluoro-4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(2-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

登记号

• PubChem SID: 162217180
• PubChem CID: 42648459

理论计算性质

• Acid pKa: 13.557748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44361767
• LogD (pH = 7.4): 1.0100902
• Log P: 1.1721085
• 摩尔折射率: 65.8325 cm^3
• 极化性: 25.16622 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true