N-{2-[1-cyclohexyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase ID: 382773
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCNS(=O)(=O)C)C1CCCCC1
• Canonical SMILES: CS(=O)(=O)NCCc1nc(nn1C1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C19H28N4O2S/c1-26(24,25)20-15-14-19-21-18(13-12-16-8-4-2-5-9-16)22-23(19)17-10-6-3-7-11-17/h2,4-5,8-9,17,20H,3,6-7,10-15H2,1H3
• InChIKey: ARHNWYVBYNOPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-cyclohexyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[2-cyclohexyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• Synonyms: N-{2-[1-cyclohexyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.240602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1033447
• LogD (pH = 7.4): 3.1033485
• Log P: 3.1034064
• Molar Refractivity: 114.6416 cm^3
• Polarizability: 40.456295 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.54
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 7