N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}furan-2-carboxamide

• ChemBase ID: 498892
• Molecular Formular: C20H21FN4O3S
• Molecular Mass: 416.4691432
• Monoisotopic Mass: 416.13183977
• SMILES: n1(c(nnc1CCNC(=O)c1occc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(CCNC(=O)c2ccco2)nnc1SCC1CCCO1
• InChI: InChI=1S/C20H21FN4O3S/c21-15-6-1-2-7-16(15)25-18(9-10-22-19(26)17-8-4-12-28-17)23-24-20(25)29-13-14-5-3-11-27-14/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,22,26)
• InChIKey: GYSNYDVQIRGKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}furan-2-carboxamide
• IUPAC Traditional name: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}furan-2-carboxamide
• Synonyms: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.559221
• LogD (pH = 7.4): 2.5592463
• Log P: 2.5592465
• Molar Refractivity: 120.1341 cm^3
• Polarizability: 41.486374 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.32
• LOG S: -6.28
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8