N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 752860
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2cnnn2c2ccccc2)c2c(N1)cccc2
• InChI: InChI=1S/C18H15N5O2/c24-17-10-15(13-8-4-5-9-14(13)20-17)21-18(25)16-11-19-22-23(16)12-6-2-1-3-7-12/h1-9,11,15H,10H2,(H,20,24)(H,21,25)
• InChIKey: HYGIFBAUJLZADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-3-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.966131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.632798
• LogD (pH = 7.4): 1.6327972
• Log P: 1.6327983
• Molar Refractivity: 93.9154 cm^3
• Polarizability: 34.955082 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.33
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3