4-fluoro-3-methyl-N-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 541349
• Molecular Formular: C18H19FN4O2S
• Molecular Mass: 374.4324632
• Monoisotopic Mass: 374.12127509
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)NCc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1C)S(=O)(=O)NCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H19FN4O2S/c1-13-11-15(8-9-16(13)19)26(24,25)20-12-18-21-17(22-23-18)10-7-14-5-3-2-4-6-14/h2-6,8-9,11,20H,7,10,12H2,1H3,(H,21,22,23)
• InChIKey: NXAJAXAXHUZFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methyl-N-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-methyl-N-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
• Synonyms: 4-fluoro-3-methyl-N-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.285812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8201594
• LogD (pH = 7.4): 3.7692819
• Log P: 3.8208952
• Molar Refractivity: 99.1186 cm^3
• Polarizability: 37.549168 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.43
• LOG S: -4.86
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6