N-{2-[1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase ID: 537523
• Molecular Formular: C16H19N5O2S2
• Molecular Mass: 377.48436
• Monoisotopic Mass: 377.09801687
• SMILES: c1(nc(n(n1)Cc1ccccc1)CCNS(=O)(=O)C)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)CCNS(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C16H19N5O2S2/c1-12-18-14(11-24-12)16-19-15(8-9-17-25(2,22)23)21(20-16)10-13-6-4-3-5-7-13/h3-7,11,17H,8-10H2,1-2H3
• InChIKey: IFIXPRKROFXIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.227407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9289782
• LogD (pH = 7.4): 1.9289613
• Log P: 1.9290209
• Molar Refractivity: 118.9809 cm^3
• Polarizability: 38.314873 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -3.34
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 6