(2R)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}oxolane-2-carboxamide

• ChemBase ID: 598319
• Molecular Formular: C10H16N4O2S
• Molecular Mass: 256.32464
• Monoisotopic Mass: 256.09939677
• SMILES: n1c([nH]nc1C)SCCNC(=O)[C@@H]1OCCC1
• Canonical SMILES: O=C([C@H]1CCCO1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C10H16N4O2S/c1-7-12-10(14-13-7)17-6-4-11-9(15)8-3-2-5-16-8/h8H,2-6H2,1H3,(H,11,15)(H,12,13,14)/t8-/m1/s1
• InChIKey: XSPLSXWHQUPPQV-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}oxolane-2-carboxamide
• IUPAC Traditional name: (2R)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}oxolane-2-carboxamide
• Synonyms: (2R)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.357574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6322772
• LogD (pH = 7.4): 0.58879596
• Log P: 0.6328771
• Molar Refractivity: 67.1126 cm^3
• Polarizability: 25.224604 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.73
• LOG S: -1.76
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5