2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-cyclopropylacetamide

• ChemBase ID: 441889
• Molecular Formular: C19H17ClN4O2
• Molecular Mass: 368.81688
• Monoisotopic Mass: 368.10400348
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)NC1CC1
• Canonical SMILES: Clc1ccc(cc1)n1nc(n(c1=O)CC(=O)NC1CC1)c1ccccc1
• InChI: InChI=1S/C19H17ClN4O2/c20-14-6-10-16(11-7-14)24-19(26)23(12-17(25)21-15-8-9-15)18(22-24)13-4-2-1-3-5-13/h1-7,10-11,15H,8-9,12H2,(H,21,25)
• InChIKey: VWOZOXFKHNFNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2553835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3639526
• LogD (pH = 7.4): 3.3639526
• Log P: 3.3639526
• Molar Refractivity: 98.2266 cm^3
• Polarizability: 37.49121 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -3.22
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 5