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

• ChemBase ID: 690966
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccco1
• InChI: InChI=1S/C18H19ClN4O3/c1-2-3-10-20-16(24)12-22-17(15-5-4-11-26-15)21-23(18(22)25)14-8-6-13(19)7-9-14/h4-9,11H,2-3,10,12H2,1H3,(H,20,24)
• InChIKey: VYBDXMBLLMBBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 36.98094 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.131364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2825336
• LogD (pH = 7.4): 3.2825336
• Log P: 3.2825336
• Molar Refractivity: 97.2799 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.28