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

• ChemBase ID: 738029
• Molecular Formular: C19H21FN4O2S2
• Molecular Mass: 420.5240432
• Monoisotopic Mass: 420.10899615
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1c(ccs1)C)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1sccc1C)C
• InChI: InChI=1S/C19H21FN4O2S2/c1-12-8-10-27-16(12)18(25)21-13(2)17-22-23-19(24(17)3)28-11-9-26-15-6-4-14(20)5-7-15/h4-8,10,13H,9,11H2,1-3H3,(H,21,25)
• InChIKey: RDJUMBNJLXZVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8245301
• LogD (pH = 7.4): 3.824556
• Log P: 3.8245564
• Molar Refractivity: 111.6694 cm^3
• Polarizability: 41.329834 Å^3
• Polar Surface Area: 69.04 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: 2.29
• LOG S: -6.96
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8