6-methyl-5-{5-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 592263
• Molecular Formular: C15H13F3N6O
• Molecular Mass: 350.2985296
• Monoisotopic Mass: 350.11029373
• SMILES: c1(nc(c2cc(n[nH]2)C(F)(F)F)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1[nH]nc(c1)C(F)(F)F)CCNC2
• InChI: InChI=1S/C15H13F3N6O/c1-7-12(9-2-3-19-5-8(9)6-20-7)13-21-14(25-24-13)10-4-11(23-22-10)15(16,17)18/h4,6,19H,2-3,5H2,1H3,(H,22,23)
• InChIKey: NATDJJQBUHOKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{5-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 3-methyl-4-{5-[5-(trifluoromethyl)-2H-pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 6-methyl-5-{5-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.018856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91432196
• LogD (pH = 7.4): 0.5896711
• Log P: 1.0550021
• Molar Refractivity: 105.3456 cm^3
• Polarizability: 31.08453 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.59
• LOG S: -2.1
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 2