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

• ChemBase ID: 328669
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H22N4O3S/c1-2-11-23(17-10-13-27(25,26)15-17)19(24)18-14-22(21-20-18)12-6-9-16-7-4-3-5-8-16/h2-9,14,17H,1,10-13,15H2/b9-6+
• InChIKey: BQOVUBNGUYTHFK-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(prop-2-en-1-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-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): 1.5497949
• LogD (pH = 7.4): 1.549795
• Log P: 1.549795
• Molar Refractivity: 116.4631 cm^3
• Polarizability: 40.169903 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.6
• LOG S: -3.35
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 7