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

• ChemBase ID: 758357
• Molecular Formular: C23H25FN4OS
• Molecular Mass: 424.5342032
• Monoisotopic Mass: 424.17331066
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccccc2)CCCCC1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C23H25FN4OS/c1-30-22-27-26-20(28(22)19-12-10-18(24)11-13-19)16-25-21(29)23(14-6-3-7-15-23)17-8-4-2-5-9-17/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,25,29)
• InChIKey: JXGLSXZOXKGRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-phenylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-phenylcyclohexane-1-carboxamide
• Synonyms: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-phenylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.052214
• LogD (pH = 7.4): 5.052227
• Log P: 5.05223
• Molar Refractivity: 129.7136 cm^3
• Polarizability: 45.89698 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -6.3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5