4-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide

• ChemBase ID: 733198
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n1(c(nc(n1)C)c1ccc(S(=O)(=O)N)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: Cc1nn(c(n1)c1ccc(cc1)S(=O)(=O)N)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4O2S/c1-12-20-18(13-6-8-17(9-7-13)25(19,23)24)22(21-12)16-10-14-4-2-3-5-15(14)11-16/h2-9,16H,10-11H2,1H3,(H2,19,23,24)
• InChIKey: DOPQMXLMZAEDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.031358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.999547
• LogD (pH = 7.4): 2.9986882
• Log P: 2.9996152
• Molar Refractivity: 118.3668 cm^3
• Polarizability: 37.710052 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.1
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3