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

• ChemBase ID: 834176
• Molecular Formular: C19H18N4O5S
• Molecular Mass: 414.43502
• Monoisotopic Mass: 414.0997907
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C1CC1)c1cc(S(=O)(=O)N)ccc1OC
• Canonical SMILES: COc1ccc(cc1c1nc(nn1c1ccc2c(c1)OCO2)C1CC1)S(=O)(=O)N
• InChI: InChI=1S/C19H18N4O5S/c1-26-15-7-5-13(29(20,24)25)9-14(15)19-21-18(11-2-3-11)22-23(19)12-4-6-16-17(8-12)28-10-27-16/h4-9,11H,2-3,10H2,1H3,(H2,20,24,25)
• InChIKey: YLJWNCQLESLCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]-4-methoxybenzenesulfonamide
• Synonyms: 3-[1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.298632
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7646477
• LogD (pH = 7.4): 2.7641637
• Log P: 2.7646646
• Molar Refractivity: 115.107 cm^3
• Polarizability: 41.807827 Å^3
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.06
• LOG S: -3.98
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 5