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

• ChemBase ID: 334127
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)CC1COCC1
• Canonical SMILES: C1OCC(C1)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-2-4-14(5-3-1)17-18-15-6-8-20(11-16(15)19-17)10-13-7-9-21-12-13/h1-5,13H,6-12H2,(H,18,19)
• InChIKey: WILRBYRJDQFMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9310707
• LogD (pH = 7.4): 0.9193964
• Log P: 1.6523777
• Molar Refractivity: 94.0261 cm^3
• Polarizability: 32.83129 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -1.74
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3