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

• ChemBase编号: 463297
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(OCc2cc(F)ccc2)cccc1
• Canonical SMILES: Fc1cccc(c1)COc1ccccc1c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C19H18FN3O/c20-14-5-3-4-13(10-14)12-24-18-7-2-1-6-15(18)19-22-16-8-9-21-11-17(16)23-19/h1-7,10,21H,8-9,11-12H2,(H,22,23)
• InChIKey: MUNFZQJUEGMVIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.909872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40461478
• LogD (pH = 7.4): 2.1331935
• Log P: 2.9600587
• 摩尔折射率: 101.4299 cm^3
• 极化性: 35.40578 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: 2.5
• LOG S: -2.69
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4