2-(3-ethoxy-5-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 762524
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: n1c([nH]c2c1CNCC2)c1cc(cc(c1)OCC)F
• Canonical SMILES: CCOc1cc(F)cc(c1)c1[nH]c2c(n1)CNCC2
• InChI: InChI=1S/C14H16FN3O/c1-2-19-11-6-9(5-10(15)7-11)14-17-12-3-4-16-8-13(12)18-14/h5-7,16H,2-4,8H2,1H3,(H,17,18)
• InChIKey: GWRNKTSQYPRJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethoxy-5-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(3-ethoxy-5-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(3-ethoxy-5-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.111323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9679206
• LogD (pH = 7.4): 0.75860804
• Log P: 1.5923935
• 摩尔折射率: 81.5659 cm^3
• 极化性: 27.661741 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -1.87
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3