5-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 661723
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(OCc2ccccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C21H23N3O2/c1-25-20-8-7-17(11-21(20)26-14-16-5-3-2-4-6-16)12-24-10-9-18-19(13-24)23-15-22-18/h2-8,11,15H,9-10,12-14H2,1H3,(H,22,23)
• InChIKey: ACEYVFDUOZKAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[3-(benzyloxy)-4-methoxybenzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.879605
• LogD (pH = 7.4): 2.4665265
• Log P: 2.7424364
• 摩尔折射率: 102.4824 cm^3
• 极化性: 39.447567 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: 2.51
• LOG S: -2.88
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6