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

• ChemBase ID: 501694
• Molecular Formular: C23H21FN4O2S
• Molecular Mass: 436.5018432
• Monoisotopic Mass: 436.13692515
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)c1cocc1)Cc1ccccc1)C
• Canonical SMILES: Cn1c(nnc1C(NC(=O)c1cocc1)Cc1ccccc1)SCc1ccccc1F
• InChI: InChI=1S/C23H21FN4O2S/c1-28-21(26-27-23(28)31-15-18-9-5-6-10-19(18)24)20(13-16-7-3-2-4-8-16)25-22(29)17-11-12-30-14-17/h2-12,14,20H,13,15H2,1H3,(H,25,29)
• InChIKey: LJKUQJRHEYKKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]furan-3-carboxamide
• IUPAC Traditional name: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]furan-3-carboxamide
• Synonyms: N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.431132
• LogD (pH = 7.4): 4.431156
• Log P: 4.4311566
• Molar Refractivity: 120.7771 cm^3
• Polarizability: 44.77793 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -6.47
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8