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

• ChemBase ID: 456895
• Molecular Formular: C19H16ClN5
• Molecular Mass: 349.81684
• Monoisotopic Mass: 349.10942322
• SMILES: c12C(N(Cc3cnc(Cl)cc3)CCc1[nH]cn2)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H16ClN5/c20-17-6-3-14(10-22-17)11-25-8-7-16-18(24-12-23-16)19(25)15-4-1-13(9-21)2-5-15/h1-6,10,12,19H,7-8,11H2,(H,23,24)
• InChIKey: GWUXJHGMMYLOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(6-chloropyridin-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• IUPAC Traditional name: 4-{5-[(6-chloropyridin-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• Synonyms: 4-{5-[(6-chloropyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.91
• Polar Surface Area: 68.6 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.938954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8047758
• LogD (pH = 7.4): 2.6739914
• Log P: 2.7323809
• Molar Refractivity: 98.7321 cm^3
• Polarizability: 37.262905 Å^3
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 3