N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 532842
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c12C(C(=O)NCc3n(cnn3)C3CCCCC3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H23N7O/c24-16(15-14-12(6-7-17-15)19-9-20-14)18-8-13-22-21-10-23(13)11-4-2-1-3-5-11/h9-11,15,17H,1-8H2,(H,18,24)(H,19,20)
• InChIKey: WQFNEAZPIFPXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4808
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8606657
• LogD (pH = 7.4): -0.7214179
• Log P: -0.62149936
• Molar Refractivity: 90.7566 cm^3
• Polarizability: 34.07779 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.86
• LOG S: -2.18
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 4