N-methyl-4-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 365460
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: S(=O)(=O)(c1ccc(cc1)CCc1nc(n[nH]1)CCc1ccccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-20-26(24,25)17-11-7-16(8-12-17)10-14-19-21-18(22-23-19)13-9-15-5-3-2-4-6-15/h2-8,11-12,20H,9-10,13-14H2,1H3,(H,21,22,23)
• InChIKey: CXTYYUIQWZKERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-4-{2-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]ethyl}benzenesulfonamide
• Synonyms: N-methyl-4-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.243218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.715408
• LogD (pH = 7.4): 3.7156625
• Log P: 3.7162507
• Molar Refractivity: 103.685 cm^3
• Polarizability: 39.610424 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: 2.93
• LOG S: -4.4
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7