4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile

• ChemBase ID: 793328
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: c12nc[nH]c2CCNC1c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H12N4/c14-7-9-1-3-10(4-2-9)12-13-11(5-6-15-12)16-8-17-13/h1-4,8,12,15H,5-6H2,(H,16,17)
• InChIKey: JLWMLKHWMMGNHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.943982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6104474
• LogD (pH = 7.4): 0.74607533
• Log P: 1.0183103
• Molar Refractivity: 65.1156 cm^3
• Polarizability: 24.801983 Å^3
• Polar Surface Area: 64.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.18
• LOG S: -0.25
• Polar Surface Area: 64.5 Å^2
• Rotatable Bonds: 1