5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}furan-2-carboxamide

• ChemBase ID: 791704
• Molecular Formular: C17H16N6O3
• Molecular Mass: 352.34734
• Monoisotopic Mass: 352.1283884
• SMILES: c1(nc([nH]n1)CNC(=O)c1oc(C#CC(O)(C)C)cc1)c1nccnc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C17H16N6O3/c1-17(2,25)6-5-11-3-4-13(26-11)16(24)20-10-14-21-15(23-22-14)12-9-18-7-8-19-12/h3-4,7-9,25H,10H2,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: BNZUTAAOAVCKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
• Synonyms: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.24655
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.05570412
• LogD (pH = 7.4): -0.11102329
• Log P: -0.05494783
• Molar Refractivity: 101.3327 cm^3
• Polarizability: 34.692562 Å^3
• Polar Surface Area: 129.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.89
• LOG S: -2.53
• Polar Surface Area: 129.82 Å^2
• Rotatable Bonds: 6