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

• ChemBase ID: 584726
• Molecular Formular: C18H23FN4O2S
• Molecular Mass: 378.4642232
• Monoisotopic Mass: 378.15257522
• SMILES: n1(c(nnc1CCNC(=O)CC)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: CCC(=O)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C18H23FN4O2S/c1-2-17(24)20-10-9-16-21-22-18(26-12-13-6-5-11-25-13)23(16)15-8-4-3-7-14(15)19/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,24)
• InChIKey: SYGNORHMOKWFSL-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}propanamide
• IUPAC Traditional name: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}propanamide
• Synonyms: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.74358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3453357
• LogD (pH = 7.4): 2.345361
• Log P: 2.3453615
• Molar Refractivity: 111.6996 cm^3
• Polarizability: 38.88492 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -5.22
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7