5-(1H-imidazol-1-yl)pyridine-3-carboxamide

• ChemBase ID: 743446
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: c1(C(=O)N)cc(n2cncc2)cnc1
• Canonical SMILES: NC(=O)c1cncc(c1)n1cncc1
• InChI: InChI=1S/C9H8N4O/c10-9(14)7-3-8(5-12-4-7)13-2-1-11-6-13/h1-6H,(H2,10,14)
• InChIKey: ORNPBYVIFGIOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 5-(imidazol-1-yl)pyridine-3-carboxamide
• Synonyms: 5-(1H-imidazol-1-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.724229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1094574
• LogD (pH = 7.4): -0.6624052
• Log P: -0.63062185
• Molar Refractivity: 60.9279 cm^3
• Polarizability: 19.361885 Å^3
• Polar Surface Area: 73.8 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: -0.37
• LOG S: -1.56
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2