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

• ChemBase编号: 604217
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-26-15-18-12-16(8-9-21(18)27-2)13-25-11-10-19-20(14-25)24-22(23-19)17-6-4-3-5-7-17/h3-9,12H,10-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: LCWDITBVLGKIEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.25607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3008024
• LogD (pH = 7.4): 2.8664448
• Log P: 3.0761814
• 摩尔折射率: 118.0753 cm^3
• 极化性: 41.98604 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.24
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6