2-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 654606
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O/c1-25-17-8-2-14(3-9-17)12-24-11-10-18-19(13-24)23-20(22-18)15-4-6-16(21)7-5-15/h2-9H,10-13H2,1H3,(H,22,23)
• InChIKey: QEMXBRRQQCEACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-chlorophenyl)-5-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.252848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9192308
• LogD (pH = 7.4): 3.547108
• Log P: 3.8044493
• 摩尔折射率: 111.313 cm^3
• 极化性: 39.465538 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.47
• LOG S: -3.73
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4