4-[3-(ethoxymethyl)-5-(5-methylpyrazin-2-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide

• ChemBase ID: 828802
• Molecular Formular: C16H18N6O3S
• Molecular Mass: 374.41752
• Monoisotopic Mass: 374.11610947
• SMILES: c1(n(nc(n1)COCC)c1ccc(S(=O)(=O)N)cc1)c1ncc(nc1)C
• Canonical SMILES: CCOCc1nn(c(n1)c1cnc(cn1)C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H18N6O3S/c1-3-25-10-15-20-16(14-9-18-11(2)8-19-14)22(21-15)12-4-6-13(7-5-12)26(17,23)24/h4-9H,3,10H2,1-2H3,(H2,17,23,24)
• InChIKey: CJPKDQHVTDGUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(ethoxymethyl)-5-(5-methylpyrazin-2-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(ethoxymethyl)-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-1-yl]benzenesulfonamide
• Synonyms: 4-[3-(ethoxymethyl)-5-(5-methylpyrazin-2-yl)-1H-1,2,4-triazol-1-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.626933
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.79896766
• LogD (pH = 7.4): 0.79873866
• Log P: 0.798974
• Molar Refractivity: 106.5854 cm^3
• Polarizability: 38.294743 Å^3
• Polar Surface Area: 125.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.3
• LOG S: -3.04
• Polar Surface Area: 125.88 Å^2
• Rotatable Bonds: 6