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

• ChemBase ID: 504925
• Molecular Formular: C26H25FN4O2S
• Molecular Mass: 476.5657032
• Monoisotopic Mass: 476.16822528
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1ccc(cc1)c1ccccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C26H25FN4O2S/c1-18(28-25(32)21-10-8-20(9-11-21)19-6-4-3-5-7-19)24-29-30-26(31(24)2)34-17-16-33-23-14-12-22(27)13-15-23/h3-15,18H,16-17H2,1-2H3,(H,28,32)
• InChIKey: MLHDRDJLAGBZAJ-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]-4-phenylbenzamide
• IUPAC Traditional name: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbenzamide
• Synonyms: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.831194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0454526
• LogD (pH = 7.4): 5.045479
• Log P: 5.045479
• Molar Refractivity: 134.8745 cm^3
• Polarizability: 51.748707 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.25
• LOG S: -8.47
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9