N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 409144
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H22N4O3S/c1-2-22(16-10-12-26(24,25)14-16)18(23)17-13-21(20-19-17)11-6-9-15-7-4-3-5-8-15/h3-9,13,16H,2,10-12,14H2,1H3/b9-6+
• InChIKey: GFIQQVQJQKBEKQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.175353
• LogD (pH = 7.4): 1.1753532
• Log P: 1.1753532
• Molar Refractivity: 112.049 cm^3
• Polarizability: 38.579937 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.37
• LOG S: -2.92
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 6