N-[(5-methylpyrazin-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 410969
• Molecular Formular: C14H14N6O2S
• Molecular Mass: 330.36496
• Monoisotopic Mass: 330.08989472
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCc2ncc(nc2)C)cc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C14H14N6O2S/c1-9-4-16-10(5-15-9)6-17-13(21)12-3-2-11(22-12)7-23-14-18-8-19-20-14/h2-5,8H,6-7H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: GNGWLZCYYFLQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[(5-methylpyrazin-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.77225864
• LogD (pH = 7.4): -0.7859674
• Log P: -0.7718866
• Molar Refractivity: 86.8886 cm^3
• Polarizability: 31.971386 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.74
• LOG S: -2.29
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6