2-{3-chloro-4-[(4-fluorophenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 648208
• 分子式: C19H17ClFN3O
• 平均质量: 357.8091832
• 单一同位素质量: 357.10441808
• SMILES: n1c([nH]c2c1CNCC2)c1cc(c(OCc2ccc(F)cc2)cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1Cl)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C19H17ClFN3O/c20-15-9-13(19-23-16-7-8-22-10-17(16)24-19)3-6-18(15)25-11-12-1-4-14(21)5-2-12/h1-6,9,22H,7-8,10-11H2,(H,23,24)
• InChIKey: GQABBIYBPCXHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-chloro-4-[(4-fluorophenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-{3-chloro-4-[(4-fluorophenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-{3-chloro-4-[(4-fluorobenzyl)oxy]phenyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.286141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0002381
• LogD (pH = 7.4): 2.7250307
• Log P: 3.5641034
• 摩尔折射率: 106.2347 cm^3
• 极化性: 37.2932 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: 3.69
• LOG S: -3.95
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4