4-{2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 568998
• 分子式: C19H17ClFN3O
• 平均质量: 357.8091832
• 单一同位素质量: 357.10441808
• SMILES: c12C(c3c(OCc4c(Cl)cccc4F)cccc3)NCCc2[nH]cn1
• Canonical SMILES: Fc1cccc(c1COc1ccccc1C1NCCc2c1nc[nH]2)Cl
• InChI: InChI=1S/C19H17ClFN3O/c20-14-5-3-6-15(21)13(14)10-25-17-7-2-1-4-12(17)18-19-16(8-9-22-18)23-11-24-19/h1-7,11,18,22H,8-10H2,(H,23,24)
• InChIKey: UNGJPKBMJAOBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-{2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-{2-[(2-chloro-6-fluorobenzyl)oxy]phenyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1446142
• LogD (pH = 7.4): 3.3214386
• Log P: 3.4757626
• 摩尔折射率: 95.491 cm^3
• 极化性: 36.62139 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 3.29
• LOG S: -3.62
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4