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

• ChemBase ID: 543491
• Molecular Formular: C17H17ClN4O4
• Molecular Mass: 376.79428
• Monoisotopic Mass: 376.09383272
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)NC[C@H](O)C
• Canonical SMILES: C[C@H](CNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccco1)O
• InChI: InChI=1S/C17H17ClN4O4/c1-11(23)9-19-15(24)10-21-16(14-3-2-8-26-14)20-22(17(21)25)13-6-4-12(18)5-7-13/h2-8,11,23H,9-10H2,1H3,(H,19,24)/t11-/m1/s1
• InChIKey: RZZXOWYLZFRHKF-LLVKDONJSA-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-[(2R)-2-hydroxypropyl]acetamide
• IUPAC Traditional name: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-1,2,4-triazol-4-yl]-N-[(2R)-2-hydroxypropyl]acetamide
• Synonyms: 2-[1-(4-chlorophenyl)-3-(2-furyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[(2R)-2-hydroxypropyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6851077
• LogD (pH = 7.4): 1.6851076
• Log P: 1.6851077
• Molar Refractivity: 94.1174 cm^3
• Polarizability: 35.822567 Å^3
• Polar Surface Area: 98.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -3.05
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 6