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

• ChemBase ID: 703934
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: c12C(c3oc(cc3)c3c(C#N)cccc3)N(Cc3cocc3)CCc1[nH]cn2
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)C1N(CCc2c1nc[nH]2)Cc1ccoc1
• InChI: InChI=1S/C22H18N4O2/c23-11-16-3-1-2-4-17(16)19-5-6-20(28-19)22-21-18(24-14-25-21)7-9-26(22)12-15-8-10-27-13-15/h1-6,8,10,13-14,22H,7,9,12H2,(H,24,25)
• InChIKey: HHFXVUCVJADSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8909571
• LogD (pH = 7.4): 2.8289382
• Log P: 2.89355
• Molar Refractivity: 104.9409 cm^3
• Polarizability: 40.923267 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.8
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 4