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

• ChemBase编号: 428537
• 分子式: C19H18ClN3O
• 平均质量: 339.81872
• 单一同位素质量: 339.11383989
• SMILES: n1c([nH]c2c1CNCC2)c1cc(OCc2cc(Cl)ccc2)ccc1
• Canonical SMILES: Clc1cccc(c1)COc1cccc(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C19H18ClN3O/c20-15-5-1-3-13(9-15)12-24-16-6-2-4-14(10-16)19-22-17-7-8-21-11-18(17)23-19/h1-6,9-10,21H,7-8,11-12H2,(H,22,23)
• InChIKey: DZXZWEAUFBULDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.196752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8593388
• LogD (pH = 7.4): 2.5851007
• Log P: 3.4214015
• 摩尔折射率: 106.0183 cm^3
• 极化性: 37.61844 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: 3.48
• LOG S: -3.64
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4