5-(oxolane-3-carbonyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 680799
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1COCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)C1COCC1
• InChI: InChI=1S/C17H19N3O2/c21-17(13-7-9-22-11-13)20-8-6-14-15(10-20)19-16(18-14)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
• InChIKey: TWWWTRBFCQWENK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75712466
• LogD (pH = 7.4): 0.9888172
• Log P: 0.9928418
• 摩尔折射率: 93.6993 cm^3
• 极化性: 32.57583 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.27
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2