3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 415754
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1cc(S(=O)(=O)N)ccc1C
• Canonical SMILES: Cc1ccc(cc1c1nc(nn1c1ccccc1)C1CC1)S(=O)(=O)N
• InChI: InChI=1S/C18H18N4O2S/c1-12-7-10-15(25(19,23)24)11-16(12)18-20-17(13-8-9-13)21-22(18)14-5-3-2-4-6-14/h2-7,10-11,13H,8-9H2,1H3,(H2,19,23,24)
• InChIKey: BGGROGHFIMNYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide
• Synonyms: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.247831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7734284
• LogD (pH = 7.4): 3.7728937
• Log P: 3.773457
• Molar Refractivity: 107.9181 cm^3
• Polarizability: 38.540466 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: 3.03
• LOG S: -4.38
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4