N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide

• ChemBase ID: 657247
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C2CCCCC2)nnc1SCCc1ccccc1
• InChI: InChI=1S/C25H30N4O2S/c1-31-22-14-8-13-21(17-22)29-23(18-26-24(30)20-11-6-3-7-12-20)27-28-25(29)32-16-15-19-9-4-2-5-10-19/h2,4-5,8-10,13-14,17,20H,3,6-7,11-12,15-16,18H2,1H3,(H,26,30)
• InChIKey: MLVJWERLZWNRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide
• Synonyms: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9713798
• LogD (pH = 7.4): 4.971394
• Log P: 4.9713945
• Molar Refractivity: 140.7812 cm^3
• Polarizability: 50.538483 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.13
• LOG S: -6.83
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8