N'-(3-chloro-4-fluorophenyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]butanediamide

• ChemBase ID: 775785
• Molecular Formular: C15H17ClFN5O2
• Molecular Mass: 353.7791832
• Monoisotopic Mass: 353.10548071
• SMILES: c1(nnc([nH]1)C)C(NC(=O)CCC(=O)Nc1cc(c(cc1)F)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC(=O)NC(c1nnc([nH]1)C)C
• InChI: InChI=1S/C15H17ClFN5O2/c1-8(15-19-9(2)21-22-15)18-13(23)5-6-14(24)20-10-3-4-12(17)11(16)7-10/h3-4,7-8H,5-6H2,1-2H3,(H,18,23)(H,20,24)(H,19,21,22)
• InChIKey: WOCBECCLBIBREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-fluorophenyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]butanediamide
• IUPAC Traditional name: N'-(3-chloro-4-fluorophenyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]succinamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-N'-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.232638
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6091759
• LogD (pH = 7.4): 0.6092763
• Log P: 0.6098459
• Molar Refractivity: 89.5996 cm^3
• Polarizability: 32.806705 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.99
• LOG S: -2.62
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6