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

• ChemBase ID: 524798
• Molecular Formular: C15H14N6O3S
• Molecular Mass: 358.37506
• Monoisotopic Mass: 358.08480934
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cnc(n3cnnc3)cc2)cc1)N
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H14N6O3S/c16-25(23,24)13-4-1-11(2-5-13)7-18-15(22)12-3-6-14(17-8-12)21-9-19-20-10-21/h1-6,8-10H,7H2,(H,18,22)(H2,16,23,24)
• InChIKey: OEFHNORRKSUEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217224
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4428601
• LogD (pH = 7.4): -0.44302687
• Log P: -0.442436
• Molar Refractivity: 103.1248 cm^3
• Polarizability: 34.602356 Å^3
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.7
• LOG S: -2.52
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 5