N-propyl-3-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}sulfamoyl)benzamide

• ChemBase ID: 686590
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: S(=O)(=O)(NCc1n2c(nn1)cccc2)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1nnc2n1cccc2
• InChI: InChI=1S/C17H19N5O3S/c1-2-9-18-17(23)13-6-5-7-14(11-13)26(24,25)19-12-16-21-20-15-8-3-4-10-22(15)16/h3-8,10-11,19H,2,9,12H2,1H3,(H,18,23)
• InChIKey: XGFJVXRRGUBCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-3-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}sulfamoyl)benzamide
• IUPAC Traditional name: N-propyl-3-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}sulfamoyl)benzamide
• Synonyms: N-propyl-3-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37996316
• LogD (pH = 7.4): 0.37875873
• Log P: 0.3800909
• Molar Refractivity: 100.3945 cm^3
• Polarizability: 37.521553 Å^3
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.58
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 6