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

• ChemBase编号: 122825
• 分子式: C12H11ClFN3
• 平均质量: 251.6872432
• 单一同位素质量: 251.06255327
• SMILES: c12C(c3c(ccc(c3)Cl)F)NCCc1nc[nH]2
• Canonical SMILES: Clc1ccc(c(c1)C1NCCc2c1[nH]cn2)F
• InChI: InChI=1S/C12H11ClFN3/c13-7-1-2-9(14)8(5-7)11-12-10(3-4-15-11)16-6-17-12/h1-2,5-6,11,15H,3-4H2,(H,16,17)
• InChIKey: FAJAXAZEUDMTGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217178
• PubChem CID: 42648457

理论计算性质

• Acid pKa: 13.55773
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.38509554
• LogD (pH = 7.4): 1.7913828
• Log P: 1.9338244
• 摩尔折射率: 64.1741 cm^3
• 极化性: 24.532831 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true