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

• ChemBase ID: 602390
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N(Cc1n(cnn1)CC)C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCn1cnnc1CN(S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C17H23N5O3S/c1-3-22-12-18-20-16(22)11-21(2)26(24,25)15-9-4-6-13(10-15)17(23)19-14-7-5-8-14/h4,6,9-10,12,14H,3,5,7-8,11H2,1-2H3,(H,19,23)
• InChIKey: HMJCCWGHENJQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31016353
• LogD (pH = 7.4): 0.31027865
• Log P: 0.31028017
• Molar Refractivity: 100.5525 cm^3
• Polarizability: 37.950573 Å^3
• Polar Surface Area: 97.19 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: 1.5
• LOG S: -3.23
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6