2-[1-butyl-5-(4-ethanesulfonamidophenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 701644
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: n1c(n(nc1CC(=O)N)CCCC)c1ccc(NS(=O)(=O)CC)cc1
• Canonical SMILES: CCCCn1nc(nc1c1ccc(cc1)NS(=O)(=O)CC)CC(=O)N
• InChI: InChI=1S/C16H23N5O3S/c1-3-5-10-21-16(18-15(19-21)11-14(17)22)12-6-8-13(9-7-12)20-25(23,24)4-2/h6-9,20H,3-5,10-11H2,1-2H3,(H2,17,22)
• InChIKey: WQKWSSJZFZIDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-butyl-5-(4-ethanesulfonamidophenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-butyl-5-(4-ethanesulfonamidophenyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-(1-butyl-5-{4-[(ethylsulfonyl)amino]phenyl}-1H-1,2,4-triazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.446923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5679485
• LogD (pH = 7.4): 1.5644778
• Log P: 1.5680234
• Molar Refractivity: 117.457 cm^3
• Polarizability: 37.71398 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -3.41
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 8