N-(1,1-dioxo-1λ6-thiolan-3-yl)-1-(3-phenylpropyl)-N-(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 315238
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)CCCc1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H24N4O3S/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/h2-5,7-8,14,17H,1,6,9-13,15H2
• InChIKey: CEJCHVGAWKRIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-(3-phenylpropyl)-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-(3-phenylpropyl)-N-(prop-2-en-1-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.673109
• LogD (pH = 7.4): 1.6731092
• Log P: 1.6731092
• Molar Refractivity: 115.5005 cm^3
• Polarizability: 40.19211 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.7
• LOG S: -3.35
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 8