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

• ChemBase ID: 357847
• Molecular Formular: C18H17FN4O2S
• Molecular Mass: 372.4165832
• Monoisotopic Mass: 372.10562502
• SMILES: n1(c(nc(n1)C1CC1)c1c(C)cccc1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Cc1ccccc1c1nc(nn1c1cc(ccc1F)S(=O)(=O)N)C1CC1
• InChI: InChI=1S/C18H17FN4O2S/c1-11-4-2-3-5-14(11)18-21-17(12-6-7-12)22-23(18)16-10-13(26(20,24)25)8-9-15(16)19/h2-5,8-10,12H,6-7H2,1H3,(H2,20,24,25)
• InChIKey: YFPJTZGVQKRIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-cyclopropyl-5-(2-methylphenyl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-[3-cyclopropyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
• Synonyms: 3-[3-cyclopropyl-5-(2-methylphenyl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.747313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9203813
• LogD (pH = 7.4): 3.918648
• Log P: 3.9204278
• Molar Refractivity: 108.1345 cm^3
• Polarizability: 38.218674 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.38
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4