5-methyl-N-{4-[2-(1H-1,2,4-triazol-1-yl)acetamido]phenyl}furan-2-carboxamide

• ChemBase ID: 776667
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c1(C(=O)Nc2ccc(NC(=O)Cn3ncnc3)cc2)oc(cc1)C
• Canonical SMILES: O=C(Cn1ncnc1)Nc1ccc(cc1)NC(=O)c1ccc(o1)C
• InChI: InChI=1S/C16H15N5O3/c1-11-2-7-14(24-11)16(23)20-13-5-3-12(4-6-13)19-15(22)8-21-10-17-9-18-21/h2-7,9-10H,8H2,1H3,(H,19,22)(H,20,23)
• InChIKey: SWSXJBUYCKGRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{4-[2-(1H-1,2,4-triazol-1-yl)acetamido]phenyl}furan-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-{4-[2-(1,2,4-triazol-1-yl)acetamido]phenyl}furan-2-carboxamide
• Synonyms: 5-methyl-N-{4-[(1H-1,2,4-triazol-1-ylacetyl)amino]phenyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.966529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97835946
• LogD (pH = 7.4): 0.97855043
• Log P: 0.9785642
• Molar Refractivity: 101.5715 cm^3
• Polarizability: 32.04139 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.33
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 5