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

• ChemBase ID: 394651
• Molecular Formular: C26H31FN4O2S
• Molecular Mass: 482.6133432
• Monoisotopic Mass: 482.21517547
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)C1(c2ccccc2)CCCCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)C1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C26H31FN4O2S/c1-19(28-24(32)26(15-7-4-8-16-26)20-9-5-3-6-10-20)23-29-30-25(31(23)2)34-18-17-33-22-13-11-21(27)12-14-22/h3,5-6,9-14,19H,4,7-8,15-18H2,1-2H3,(H,28,32)
• InChIKey: KHJROGLXLUVRRY-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]-1-phenylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylcyclohexane-1-carboxamide
• Synonyms: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-phenylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.678918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3473735
• LogD (pH = 7.4): 5.3473973
• Log P: 5.3473997
• Molar Refractivity: 134.866 cm^3
• Polarizability: 51.35497 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: 3.81
• LOG S: -7.83
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9