2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(propan-2-yl)acetamide

• ChemBase ID: 724742
• Molecular Formular: C17H17ClN4O3
• Molecular Mass: 360.79488
• Monoisotopic Mass: 360.0989181
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccco1)C
• InChI: InChI=1S/C17H17ClN4O3/c1-11(2)19-15(23)10-21-16(14-4-3-9-25-14)20-22(17(21)24)13-7-5-12(18)6-8-13/h3-9,11H,10H2,1-2H3,(H,19,23)
• InChIKey: YNHOHAAYXSGZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-1,2,4-triazol-4-yl]-N-isopropylacetamide
• Synonyms: 2-[1-(4-chlorophenyl)-3-(2-furyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.958732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7320178
• LogD (pH = 7.4): 2.7320175
• Log P: 2.7320178
• Molar Refractivity: 92.5737 cm^3
• Polarizability: 35.151646 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.57
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5