5-({[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 598106
• Molecular Formular: C14H16N8OS
• Molecular Mass: 344.39484
• Monoisotopic Mass: 344.11677817
• SMILES: c1(nc(on1)CSc1nc(n[nH]1)N)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Nc1n[nH]c(n1)SCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C14H16N8OS/c1-7-11(9-2-3-16-4-8(9)5-17-7)12-18-10(23-22-12)6-24-14-19-13(15)20-21-14/h5,16H,2-4,6H2,1H3,(H3,15,19,20,21)
• InChIKey: BPLOMYZDISJBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.464049
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.0734248
• LogD (pH = 7.4): -0.51302665
• Log P: 1.0328565
• Molar Refractivity: 104.9047 cm^3
• Polarizability: 34.441883 Å^3
• Polar Surface Area: 131.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.08
• LOG S: -1.94
• Polar Surface Area: 131.43 Å^2
• Rotatable Bonds: 4