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

• ChemBase编号: 354973
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1cocc1)C2
• Canonical SMILES: O=C(c1cocc1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C16H14N4O2/c21-16(12-4-7-22-10-12)20-6-3-13-14(9-20)19-15(18-13)11-2-1-5-17-8-11/h1-2,4-5,7-8,10H,3,6,9H2,(H,18,19)
• InChIKey: KABRRROTGHKWQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4497595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46829247
• LogD (pH = 7.4): 0.6346198
• Log P: 0.63724476
• 摩尔折射率: 90.7306 cm^3
• 极化性: 30.608894 Å^3
• 极化表面积: 75.02 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: 0.71
• LOG S: -1.95
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2