2,8-dimethyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 541007
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCCc2n[nH]c(=O)[nH]2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H17N5O2/c1-9-4-3-5-11-12(8-10(2)18-14(9)11)15(22)17-7-6-13-19-16(23)21-20-13/h3-5,8H,6-7H2,1-2H3,(H,17,22)(H2,19,20,21,23)
• InChIKey: DFUHGKUOBPVERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 2,8-dimethyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554799
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2238675
• LogD (pH = 7.4): 1.2013271
• Log P: 1.2284918
• Molar Refractivity: 84.893 cm^3
• Polarizability: 33.01908 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.43
• LOG S: -1.84
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4