2-[3-(oxan-4-yl)-5-(6-oxo-1,6-dihydropyridin-2-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase ID: 552222
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: n1(c(nc(n1)C1CCOCC1)c1[nH]c(=O)ccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: O=c1cccc([nH]1)c1nc(nn1c1ccccc1C(=O)O)C1CCOCC1
• InChI: InChI=1S/C19H18N4O4/c24-16-7-3-5-14(20-16)18-21-17(12-8-10-27-11-9-12)22-23(18)15-6-2-1-4-13(15)19(25)26/h1-7,12H,8-11H2,(H,20,24)(H,25,26)
• InChIKey: CZTYXROZOUCYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(oxan-4-yl)-5-(6-oxo-1,6-dihydropyridin-2-yl)-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC Traditional name: 2-[3-(oxan-4-yl)-5-(6-oxo-1H-pyridin-2-yl)-1,2,4-triazol-1-yl]benzoic acid
• Synonyms: 2-[5-(6-oxo-1,6-dihydropyridin-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3447843
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.81333876
• LogD (pH = 7.4): -2.1338532
• Log P: 1.3294617
• Molar Refractivity: 101.3727 cm^3
• Polarizability: 37.25869 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.19
• LOG S: -2.89
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 4