1-ethyl-3-(3-fluoro-4-methylphenyl)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 543332
• Molecular Formular: C25H26FN5O2S
• Molecular Mass: 479.5696432
• Monoisotopic Mass: 479.17912432
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)C)F)CC)CCN(C2)Cc1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: CCn1c2CCN(Cc2cc(c1=O)c1ccc(c(c1)F)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C25H26FN5O2S/c1-4-31-22-9-10-30(14-19-7-8-23(33-19)34-25-28-27-15-29(25)3)13-18(22)11-20(24(31)32)17-6-5-16(2)21(26)12-17/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3
• InChIKey: ZTWVZEJSADMRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.974684
• LogD (pH = 7.4): 3.1358979
• Log P: 3.2183578
• Molar Refractivity: 135.6326 cm^3
• Polarizability: 49.706215 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.5
• LOG S: -5.63
• Polar Surface Area: 69.09 Å^2
• Rotatable Bonds: 5