N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 410316
• Molecular Formular: C17H15FN6O2S
• Molecular Mass: 386.4034032
• Monoisotopic Mass: 386.09612297
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)c1oc(cc1)CSc1[nH]cnn1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C17H15FN6O2S/c1-24(7-15-21-12-4-2-10(18)6-13(12)22-15)16(25)14-5-3-11(26-14)8-27-17-19-9-20-23-17/h2-6,9H,7-8H2,1H3,(H,21,22)(H,19,20,23)
• InChIKey: WOWMNTNRINYJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0204008
• LogD (pH = 7.4): 1.1517892
• Log P: 1.1764189
• Molar Refractivity: 100.4837 cm^3
• Polarizability: 37.791115 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -2.72
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6