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

• ChemBase ID: 502225
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H16N6O2/c26-18(21-10-7-17-23-19(27)25-24-17)14-11-16(12-5-8-20-9-6-12)22-15-4-2-1-3-13(14)15/h1-6,8-9,11H,7,10H2,(H,21,26)(H2,23,24,25,27)
• InChIKey: VJILQEPOKKAAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554814
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3801805
• LogD (pH = 7.4): 1.371753
• Log P: 1.3991034
• Molar Refractivity: 97.8676 cm^3
• Polarizability: 39.539936 Å^3
• Polar Surface Area: 108.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.06
• LOG S: -3.09
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 5