N-ethyl-3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase ID: 487434
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)N(CC(=C)C)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)CC(=C)C
• InChI: InChI=1S/C17H23N5O3S/c1-5-22(11-12(2)3)17(23)14-7-6-8-15(9-14)26(24,25)18-10-16-19-13(4)20-21-16/h6-9,18H,2,5,10-11H2,1,3-4H3,(H,19,20,21)
• InChIKey: RYHRUXBDNLVTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC Traditional name: N-ethyl-3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(2-methylprop-2-en-1-yl)benzamide
• Synonyms: N-ethyl-N-(2-methylprop-2-en-1-yl)-3-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.97886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5114655
• LogD (pH = 7.4): 1.5009942
• Log P: 1.5119268
• Molar Refractivity: 101.6032 cm^3
• Polarizability: 38.411816 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -2.76
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 7