5-{[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-ethoxypyridine

• ChemBase编号: 463978
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN4O/c1-2-26-19-8-3-14(11-22-19)12-25-10-9-17-18(13-25)24-20(23-17)15-4-6-16(21)7-5-15/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: YIFRRFQFIKPSDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-ethoxypyridine
• IUPAC传统名: 5-{[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-ethoxypyridine
• 别名: 2-(4-chlorophenyl)-5-[(6-ethoxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.252847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.750065
• LogD (pH = 7.4): 3.3225682
• Log P: 3.5380425
• 摩尔折射率: 114.2182 cm^3
• 极化性: 40.406357 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.61
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5