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

• ChemBase编号: 643268
• 分子式: C19H18ClN3O
• 平均质量: 339.81872
• 单一同位素质量: 339.11383989
• SMILES: c12C(c3c(OCc4ccc(Cl)cc4)cccc3)NCCc2[nH]cn1
• Canonical SMILES: Clc1ccc(cc1)COc1ccccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C19H18ClN3O/c20-14-7-5-13(6-8-14)11-24-17-4-2-1-3-15(17)18-19-16(9-10-21-18)22-12-23-19/h1-8,12,18,21H,9-11H2,(H,22,23)
• InChIKey: YMNHKTXOTNGAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-chlorophenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-{2-[(4-chlorophenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-{2-[(4-chlorobenzyl)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): 2.0018559
• LogD (pH = 7.4): 3.178719
• Log P: 3.3330605
• 摩尔折射率: 95.2746 cm^3
• 极化性: 36.939156 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: 3.15
• LOG S: -3.36
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4