N-(4-{1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)ethane-1-sulfonamide

• ChemBase ID: 319286
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: n1(c(ncn1)c1ccc(NS(=O)(=O)CC)cc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1c1ccc(cc1)NS(=O)(=O)CC
• InChI: InChI=1S/C18H20N4O3S/c1-3-26(23,24)21-16-8-6-15(7-9-16)18-19-13-20-22(18)12-14-4-10-17(25-2)11-5-14/h4-11,13,21H,3,12H2,1-2H3
• InChIKey: IXEGSGBIZQYQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(4-{2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}phenyl)ethanesulfonamide
• Synonyms: N-{4-[1-(4-methoxybenzyl)-1H-1,2,4-triazol-5-yl]phenyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.44899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1881518
• LogD (pH = 7.4): 2.184873
• Log P: 2.1882946
• Molar Refractivity: 121.8685 cm^3
• Polarizability: 39.379845 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -4.45
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 6