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

• ChemBase ID: 398161
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccccc2)CCCCC1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C24H28N4O2S/c1-30-20-13-11-19(12-14-20)28-21(26-27-23(28)31-2)17-25-22(29)24(15-7-4-8-16-24)18-9-5-3-6-10-18/h3,5-6,9-14H,4,7-8,15-17H2,1-2H3,(H,25,29)
• InChIKey: FYNZMBOXLCZUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.751841
• LogD (pH = 7.4): 4.7518554
• Log P: 4.7518563
• Molar Refractivity: 135.9604 cm^3
• Polarizability: 48.7656 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.33
• LOG S: -5.73
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5