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

• ChemBase编号: 780525
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(C2N(Cc3ncnn3CC)CCc3c2nc[nH]3)oc2c(c1)cccc2
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1c1cc3c(o1)cccc3)nc[nH]2
• InChI: InChI=1S/C19H20N6O/c1-2-25-17(21-12-23-25)10-24-8-7-14-18(22-11-20-14)19(24)16-9-13-5-3-4-6-15(13)26-16/h3-6,9,11-12,19H,2,7-8,10H2,1H3,(H,20,22)
• InChIKey: KXOAAJZWZKWUGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.913355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7737519
• LogD (pH = 7.4): 1.4799896
• Log P: 1.5201745
• 摩尔折射率: 110.173 cm^3
• 极化性: 38.310852 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.06
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4