5-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]furan-3-carboxamide

• ChemBase ID: 741091
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1cc(oc1c1ccccc1)C)Cn1cncn1
• InChI: InChI=1S/C17H18N4O2/c1-12(9-21-11-18-10-19-21)20-17(22)15-8-13(2)23-16(15)14-6-4-3-5-7-14/h3-8,10-12H,9H2,1-2H3,(H,20,22)
• InChIKey: BEBLNSBIIKMIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]furan-3-carboxamide
• IUPAC Traditional name: 5-methyl-2-phenyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]furan-3-carboxamide
• Synonyms: 5-methyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-2-phenyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9139937
• LogD (pH = 7.4): 1.9142288
• Log P: 1.9142318
• Molar Refractivity: 99.2952 cm^3
• Polarizability: 33.790207 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -4.2
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5