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

• ChemBase ID: 831453
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(n(nc(n1)COCC)c1ccc(S(=O)(=O)N)cc1)Cc1cnccc1
• Canonical SMILES: CCOCc1nn(c(n1)Cc1cccnc1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H19N5O3S/c1-2-25-12-16-20-17(10-13-4-3-9-19-11-13)22(21-16)14-5-7-15(8-6-14)26(18,23)24/h3-9,11H,2,10,12H2,1H3,(H2,18,23,24)
• InChIKey: OXGIJKIVRCDEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.65863
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2492075
• LogD (pH = 7.4): 1.404941
• Log P: 1.4076779
• Molar Refractivity: 98.5838 cm^3
• Polarizability: 38.488155 Å^3
• Polar Surface Area: 112.99 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: 0.6
• LOG S: -1.14
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 7