N-[2-(4-sulfamoylphenyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 544322
• Molecular Formular: C16H16N6O3S
• Molecular Mass: 372.40164
• Monoisotopic Mass: 372.1004594
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1cnc(n2cnnc2)cc1)N
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H16N6O3S/c17-26(24,25)14-4-1-12(2-5-14)7-8-18-16(23)13-3-6-15(19-9-13)22-10-20-21-11-22/h1-6,9-11H,7-8H2,(H,18,23)(H2,17,24,25)
• InChIKey: YRISEEJTKZJIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-sulfamoylphenyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-sulfamoylphenyl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223784
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15420008
• LogD (pH = 7.4): -0.1543569
• Log P: -0.1537748
• Molar Refractivity: 107.8798 cm^3
• Polarizability: 36.4328 Å^3
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.77
• LOG S: -2.57
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 6