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

• ChemBase ID: 504406
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCCc1n(cnn1)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCc1nncn1C
• InChI: InChI=1S/C20H18N6O/c1-26-13-23-25-19(26)8-11-22-20(27)16-12-18(14-6-9-21-10-7-14)24-17-5-3-2-4-15(16)17/h2-7,9-10,12-13H,8,11H2,1H3,(H,22,27)
• InChIKey: AUIHIXCFBKWIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2650795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1812869
• LogD (pH = 7.4): 1.1997846
• Log P: 1.2000268
• Molar Refractivity: 103.2684 cm^3
• Polarizability: 40.824398 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.56
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5