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

• ChemBase编号: 407554
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H23N3O2/c1-3-22-11-14-8-13(4-5-17(14)21-2)9-20-7-6-15-16(10-20)19-12-18-15/h4-5,8,12H,3,6-7,9-11H2,1-2H3,(H,18,19)
• InChIKey: TZDNBDVVJRRSNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4747877
• LogD (pH = 7.4): 1.123365
• Log P: 1.4082191
• 摩尔折射率: 87.7223 cm^3
• 极化性: 33.542755 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: 1.3
• LOG S: -1.5
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6