2-(2-ethoxynaphthalen-1-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 699520
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(nc2c([nH]1)CCNC2)c1c2c(ccc1OCC)cccc2
• Canonical SMILES: CCOc1ccc2c(c1c1nc3c([nH]1)CCNC3)cccc2
• InChI: InChI=1S/C18H19N3O/c1-2-22-16-8-7-12-5-3-4-6-13(12)17(16)18-20-14-9-10-19-11-15(14)21-18/h3-8,19H,2,9-11H2,1H3,(H,20,21)
• InChIKey: RRCTXOJFZXGLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxynaphthalen-1-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(2-ethoxynaphthalen-1-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2-ethoxy-1-naphthyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.785069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11333497
• LogD (pH = 7.4): 1.6160637
• Log P: 2.4391685
• 摩尔折射率: 97.7997 cm^3
• 极化性: 35.593647 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.52
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3