4-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 509465
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c12C(c3c(OCC=C)cccc3)NCCc2[nH]cn1
• Canonical SMILES: C=CCOc1ccccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H17N3O/c1-2-9-19-13-6-4-3-5-11(13)14-15-12(7-8-16-14)17-10-18-15/h2-6,10,14,16H,1,7-9H2,(H,17,18)
• InChIKey: VNEKRFFYQQQDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-[2-(allyloxy)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.942841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40435478
• LogD (pH = 7.4): 1.5813783
• Log P: 1.7357926
• Molar Refractivity: 75.0199 cm^3
• Polarizability: 28.935856 Å^3
• Polar Surface Area: 49.94 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -1.29
• Polar Surface Area: 49.94 Å^2