N-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 391928
• Molecular Formular: C15H17N5O2S2
• Molecular Mass: 363.45778
• Monoisotopic Mass: 363.08236681
• SMILES: n1(c(nc(n1)C(C)C)CNS(=O)(=O)c1sccc1)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)CNS(=O)(=O)c1cccs1)c1ccccn1)C
• InChI: InChI=1S/C15H17N5O2S2/c1-11(2)15-18-13(20(19-15)12-6-3-4-8-16-12)10-17-24(21,22)14-7-5-9-23-14/h3-9,11,17H,10H2,1-2H3
• InChIKey: NTTORCBCCOKAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.775688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9518974
• LogD (pH = 7.4): 2.9358037
• Log P: 2.9521427
• Molar Refractivity: 92.8361 cm^3
• Polarizability: 35.86233 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.72
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5