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

• ChemBase ID: 672466
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: n1(c2ncc(C(=O)NCCS(=O)(=O)CC(C)C)cc2)cnnc1
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc(nc1)n1cnnc1)C
• InChI: InChI=1S/C14H19N5O3S/c1-11(2)8-23(21,22)6-5-15-14(20)12-3-4-13(16-7-12)19-9-17-18-10-19/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,15,20)
• InChIKey: RRZJTSSMOINYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylpropanesulfonyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-methylpropanesulfonyl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.401635
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.69717276
• LogD (pH = 7.4): -0.69676024
• Log P: -0.696755
• Molar Refractivity: 98.0829 cm^3
• Polarizability: 33.11783 Å^3
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.35
• LOG S: -2.67
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 7