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

• ChemBase ID: 680799
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolane-3-carbonyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-(oxolane-3-carbonyl)-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-phenyl-5-(tetrahydrofuran-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.740059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75712466
• LogD (pH = 7.4): 0.9888172
• Log P: 0.9928418
• Molar Refractivity: 93.6993 cm^3
• Polarizability: 32.57583 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.27
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2