4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile

• ChemBase ID: 438382
• Molecular Formular: C20H14F2N4O
• Molecular Mass: 364.3481664
• Monoisotopic Mass: 364.11356753
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ccc(C#N)cc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C20H14F2N4O/c21-14-5-6-15(16(22)9-14)19-24-17-7-8-26(11-18(17)25-19)20(27)13-3-1-12(10-23)2-4-13/h1-6,9H,7-8,11H2,(H,24,25)
• InChIKey: YDDQNWXEGKXHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile
• Synonyms: 4-{[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7378292
• LogD (pH = 7.4): 2.8543954
• Log P: 2.8561716
• Molar Refractivity: 106.5285 cm^3
• Polarizability: 35.818382 Å^3
• Polar Surface Area: 72.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -3.43
• Polar Surface Area: 72.78 Å^2
• Rotatable Bonds: 2