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

• ChemBase ID: 397905
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CCCC)CCNS(=O)(=O)C
• Canonical SMILES: CCCCn1nc(nc1CCNS(=O)(=O)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H23N5O2S/c1-3-4-11-22-16(9-10-19-25(2,23)24)20-17(21-22)14-12-18-15-8-6-5-7-13(14)15/h5-8,12,18-19H,3-4,9-11H2,1-2H3
• InChIKey: LXGHQHJUGLSXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.230366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4063091
• LogD (pH = 7.4): 2.4062603
• Log P: 2.4063191
• Molar Refractivity: 120.0513 cm^3
• Polarizability: 39.855717 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -3.96
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 7