1-benzyl-1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(1-ethyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 833488
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2nnn(c2)CC)Cc2ccccc2)CC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)N(C1CCS(=O)(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C16H21N5O3S/c1-2-20-11-15(18-19-20)17-16(22)21(10-13-6-4-3-5-7-13)14-8-9-25(23,24)12-14/h3-7,11,14H,2,8-10,12H2,1H3,(H,17,22)
• InChIKey: KDJGBSQLJOAVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(1-ethyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-benzyl-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(1-ethyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-benzyl-N-(1,1-dioxidotetrahydro-3-thienyl)-N'-(1-ethyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: -0.39
• LOG S: -2.83
• Polar Surface Area: 97.19 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.851956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8275672
• LogD (pH = 7.4): 0.82742345
• Log P: 0.8275692
• Molar Refractivity: 106.8772 cm^3
• Polarizability: 36.356777 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5