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

• ChemBase ID: 741504
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(n(nc(n1)COc1ccccc1)c1ccc(S(=O)(=O)N)cc1)C1CC1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)n1nc(nc1C1CC1)COc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c19-26(23,24)16-10-8-14(9-11-16)22-18(13-6-7-13)20-17(21-22)12-25-15-4-2-1-3-5-15/h1-5,8-11,13H,6-7,12H2,(H2,19,23,24)
• InChIKey: ZPODAGMULRLYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.660703
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9184213
• LogD (pH = 7.4): 2.918232
• Log P: 2.91845
• Molar Refractivity: 98.1781 cm^3
• Polarizability: 38.632607 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.21
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6