4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N-propylbenzene-1-sulfonamide

• ChemBase ID: 739236
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: S(=O)(=O)(c1ccc(c2nc(n[nH]2)CCc2ccccc2)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-2-14-20-26(24,25)17-11-9-16(10-12-17)19-21-18(22-23-19)13-8-15-6-4-3-5-7-15/h3-7,9-12,20H,2,8,13-14H2,1H3,(H,21,22,23)
• InChIKey: YEGVQXNCRNKGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-N-propylbenzenesulfonamide
• Synonyms: 4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.438556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.175671
• LogD (pH = 7.4): 4.1393046
• Log P: 4.1762266
• Molar Refractivity: 114.2956 cm^3
• Polarizability: 40.437916 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.17
• LOG S: -5.46
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7