3-[5-(2,3-dihydro-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine

• ChemBase编号: 353221
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)C1Oc3c(C1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C20H18N4O2/c25-20(18-10-13-4-1-2-6-17(13)26-18)24-9-7-15-16(12-24)23-19(22-15)14-5-3-8-21-11-14/h1-6,8,11,18H,7,9-10,12H2,(H,22,23)
• InChIKey: IUJLVQCOTOCLTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2425599
• LogD (pH = 7.4): 1.408947
• Log P: 1.4115732
• 摩尔折射率: 106.5637 cm^3
• 极化性: 37.575867 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.12
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2