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

• ChemBase ID: 582570
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: n1c(n(nc1C1CCCC1)CCc1ccccc1)C(NS(=O)(=O)C)C
• Canonical SMILES: CC(c1nc(nn1CCc1ccccc1)C1CCCC1)NS(=O)(=O)C
• InChI: InChI=1S/C18H26N4O2S/c1-14(21-25(2,23)24)18-19-17(16-10-6-7-11-16)20-22(18)13-12-15-8-4-3-5-9-15/h3-5,8-9,14,16,21H,6-7,10-13H2,1-2H3
• InChIKey: YJEKKJSOUYDXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.342287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0700524
• LogD (pH = 7.4): 3.0696266
• Log P: 3.07008
• Molar Refractivity: 110.0678 cm^3
• Polarizability: 38.616394 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -4.11
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6