N-(4-{[4-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide

• ChemBase ID: 602167
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: c12C(N(CCc1[nH]cn2)Cc1ccc(NC(=O)C)cc1)c1cc(F)ccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1c1cccc(c1)F)nc[nH]2
• InChI: InChI=1S/C21H21FN4O/c1-14(27)25-18-7-5-15(6-8-18)12-26-10-9-19-20(24-13-23-19)21(26)16-3-2-4-17(22)11-16/h2-8,11,13,21H,9-10,12H2,1H3,(H,23,24)(H,25,27)
• InChIKey: IPIBODKBEPTAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.922587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.67099
• LogD (pH = 7.4): 2.5860221
• Log P: 2.6501474
• Molar Refractivity: 104.3807 cm^3
• Polarizability: 38.936214 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.35
• LOG S: -3.01
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4