N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoro-3-methylbenzene-1-sulfonamide

• ChemBase ID: 403748
• Molecular Formular: C13H15FN4O2S
• Molecular Mass: 310.3472032
• Monoisotopic Mass: 310.08997496
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)NCc1nc(n[nH]1)C1CC1
• Canonical SMILES: Fc1ccc(cc1C)S(=O)(=O)NCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H15FN4O2S/c1-8-6-10(4-5-11(8)14)21(19,20)15-7-12-16-13(18-17-12)9-2-3-9/h4-6,9,15H,2-3,7H2,1H3,(H,16,17,18)
• InChIKey: SINWIXCZPGZSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoro-3-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
• Synonyms: N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8781996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.307935
• LogD (pH = 7.4): 2.188779
• Log P: 2.3097358
• Molar Refractivity: 77.1949 cm^3
• Polarizability: 29.231697 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.46
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4