4-methoxy-3-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide

• ChemBase ID: 314781
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(nc(nn1c1ccccc1)C(C)C)c1cc(S(=O)(=O)N)ccc1OC
• Canonical SMILES: COc1ccc(cc1c1nc(nn1c1ccccc1)C(C)C)S(=O)(=O)N
• InChI: InChI=1S/C18H20N4O3S/c1-12(2)17-20-18(22(21-17)13-7-5-4-6-8-13)15-11-14(26(19,23)24)9-10-16(15)25-3/h4-12H,1-3H3,(H2,19,23,24)
• InChIKey: QBKVFIPYRLXBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(5-isopropyl-2-phenyl-1,2,4-triazol-3-yl)-4-methoxybenzenesulfonamide
• Synonyms: 3-(3-isopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.298643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.547983
• LogD (pH = 7.4): 3.5474992
• Log P: 3.5480003
• Molar Refractivity: 111.1423 cm^3
• Polarizability: 40.029125 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -4.42
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 5