N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]quinoline-2-carboxamide

• ChemBase ID: 548678
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H11N5O2/c19-12(14-7-11-16-13(20)18-17-11)10-6-5-8-3-1-2-4-9(8)15-10/h1-6H,7H2,(H,14,19)(H2,16,17,18,20)
• InChIKey: NDLLSGVTXDGBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]quinoline-2-carboxamide
• IUPAC Traditional name: N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]quinoline-2-carboxamide
• Synonyms: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]quinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.413576
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7320435
• LogD (pH = 7.4): 0.69551504
• Log P: 0.73253775
• Molar Refractivity: 70.1889 cm^3
• Polarizability: 27.660696 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.48
• LOG S: -2.06
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 3