3,5-dimethyl-7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 653759
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1oc(cc1)CSC)C2)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C14H18N4O2S/c1-9-6-17(7-13-16-15-10(2)18(9)13)14(19)12-5-4-11(20-12)8-21-3/h4-5,9H,6-8H2,1-3H3
• InChIKey: HEIRTJIRRSBPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 3,5-dimethyl-7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 3,5-dimethyl-7-{5-[(methylthio)methyl]-2-furoyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27664712
• LogD (pH = 7.4): 0.27711025
• Log P: 0.27711615
• Molar Refractivity: 83.7455 cm^3
• Polarizability: 30.757812 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.09
• LOG S: -2.82
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3