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

• ChemBase ID: 766097
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: n1c(n(nc1C1CCCC1)Cc1ccccc1)C(NS(=O)(=O)C)C
• Canonical SMILES: CC(c1nc(nn1Cc1ccccc1)C1CCCC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O2S/c1-13(20-24(2,22)23)17-18-16(15-10-6-7-11-15)19-21(17)12-14-8-4-3-5-9-14/h3-5,8-9,13,15,20H,6-7,10-12H2,1-2H3
• InChIKey: SUYQJKYTJMYELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.331767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7957544
• LogD (pH = 7.4): 2.795316
• Log P: 2.7957804
• Molar Refractivity: 105.3128 cm^3
• Polarizability: 36.8534 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.7
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5