4-{[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 865206
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: S(=O)(=O)(c1ccc(Cn2nnc(c2)CC(c2ccccc2)C)cc1)N
• Canonical SMILES: CC(c1ccccc1)Cc1nnn(c1)Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H20N4O2S/c1-14(16-5-3-2-4-6-16)11-17-13-22(21-20-17)12-15-7-9-18(10-8-15)25(19,23)24/h2-10,13-14H,11-12H2,1H3,(H2,19,23,24)
• InChIKey: FWASKPSMONZPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.325213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0480216
• LogD (pH = 7.4): 3.0475748
• Log P: 3.0480316
• Molar Refractivity: 108.5519 cm^3
• Polarizability: 37.85223 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.78
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 6