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

• ChemBase编号: 666190
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c12C(c3oc(cc3)c3ccc(cc3)OCC)NCCc2[nH]cn1
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(o1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H19N3O2/c1-2-22-13-5-3-12(4-6-13)15-7-8-16(23-15)18-17-14(9-10-19-18)20-11-21-17/h3-8,11,18-19H,2,9-10H2,1H3,(H,20,21)
• InChIKey: LFEBDTZBYPAJLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8352503
• LogD (pH = 7.4): 1.901919
• Log P: 1.9888239
• 摩尔折射率: 88.0104 cm^3
• 极化性: 35.15413 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.56
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 4