3-[5-(1-ethyl-1H-pyrazol-3-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 732336
• Molecular Formular: C14H21N5O3S
• Molecular Mass: 339.41324
• Monoisotopic Mass: 339.13651056
• SMILES: c1(n(nc(n1)CCOC)C1CS(=O)(=O)CC1)c1nn(cc1)CC
• Canonical SMILES: COCCc1nn(c(n1)c1ccn(n1)CC)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H21N5O3S/c1-3-18-7-4-12(16-18)14-15-13(5-8-22-2)17-19(14)11-6-9-23(20,21)10-11/h4,7,11H,3,5-6,8-10H2,1-2H3
• InChIKey: CFEGZMNLEXOASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-ethyl-1H-pyrazol-3-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[5-(1-ethylpyrazol-3-yl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-(1-ethyl-1H-pyrazol-3-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.12334413
• LogD (pH = 7.4): 0.12335296
• Log P: 0.12335307
• Molar Refractivity: 118.8453 cm^3
• Polarizability: 33.96668 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.99
• LOG S: -2.14
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 6