3-{5-[(2-ethyl-1-benzofuran-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 430303
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c(oc2c1cccc2)CC)CN1C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: CCc1oc2c(c1CN1CCc3c(C1c1cccnc1)nc[nH]3)cccc2
• InChI: InChI=1S/C22H22N4O/c1-2-19-17(16-7-3-4-8-20(16)27-19)13-26-11-9-18-21(25-14-24-18)22(26)15-6-5-10-23-12-15/h3-8,10,12,14,22H,2,9,11,13H2,1H3,(H,24,25)
• InChIKey: QZOYFQXZKSEPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-ethyl-1-benzofuran-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC传统名: 3-{5-[(2-ethyl-1-benzofuran-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 5-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9382925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4767438
• LogD (pH = 7.4): 2.77766
• Log P: 2.9332697
• 摩尔折射率: 105.6592 cm^3
• 极化性: 41.51688 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.39
• LOG S: -1.55
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4