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

• ChemBase ID: 767436
• Molecular Formular: C19H17N7O
• Molecular Mass: 359.38458
• Monoisotopic Mass: 359.1494582
• SMILES: c1(nc(on1)c1cc(c2ncn[nH]2)ccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccc(c1)c1ncn[nH]1)CCNC2
• InChI: InChI=1S/C19H17N7O/c1-11-16(15-5-6-20-8-14(15)9-21-11)18-24-19(27-26-18)13-4-2-3-12(7-13)17-22-10-23-25-17/h2-4,7,9-10,20H,5-6,8H2,1H3,(H,22,23,25)
• InChIKey: BNIPPSWDOPAJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.185971
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.73767674
• LogD (pH = 7.4): 0.7853867
• Log P: 1.366581
• Molar Refractivity: 134.1421 cm^3
• Polarizability: 39.29919 Å^3
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.61
• LOG S: -2.18
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 3