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

• ChemBase ID: 593761
• Molecular Formular: C19H16N6O2S
• Molecular Mass: 392.43434
• Monoisotopic Mass: 392.10554478
• SMILES: c1(nc(c2n[nH]cc2)on1)c1c2c(CN(C(=O)c3cscc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1cc[nH]n1)C)c1ccsc1
• InChI: InChI=1S/C19H16N6O2S/c1-11-16(17-22-18(27-24-17)15-2-5-21-23-15)14-3-6-25(9-13(14)8-20-11)19(26)12-4-7-28-10-12/h2,4-5,7-8,10H,3,6,9H2,1H3,(H,21,23)
• InChIKey: HZUPUQHMYVTECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(thiophene-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 6-methyl-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 6-methyl-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(3-thienylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.592386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5823286
• LogD (pH = 7.4): 2.60503
• Log P: 2.605608
• Molar Refractivity: 126.8366 cm^3
• Polarizability: 39.614414 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -3.51
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3