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

• ChemBase ID: 706984
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnccc1)Cc1c(c2occc2)cccc1
• Canonical SMILES: c1ccc(cn1)C1N(CCc2c1nc[nH]2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C22H20N4O/c1-2-7-18(20-8-4-12-27-20)17(5-1)14-26-11-9-19-21(25-15-24-19)22(26)16-6-3-10-23-13-16/h1-8,10,12-13,15,22H,9,11,14H2,(H,24,25)
• InChIKey: PBPXVOPNMMJTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[2-(furan-2-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC Traditional name: 3-(5-{[2-(furan-2-yl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• Synonyms: 5-[2-(2-furyl)benzyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9382925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8206875
• LogD (pH = 7.4): 2.7005632
• Log P: 2.7595346
• Molar Refractivity: 104.6715 cm^3
• Polarizability: 41.35891 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -1.21
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4