3-{5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 761753
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)c1cc(c2c(n(nc2)C)C)on1
• Canonical SMILES: Cc1nn(c(n1)c1noc(c1)c1cnn(c1C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N6O3S/c1-9-12(7-16-20(9)3)14-6-13(19-24-14)15-17-10(2)18-21(15)11-4-5-25(22,23)8-11/h6-7,11H,4-5,8H2,1-3H3
• InChIKey: PUWDTGIPLCEQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-3-methyl-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]-1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.035419278
• LogD (pH = 7.4): -0.03532876
• Log P: -0.035327606
• Molar Refractivity: 124.5493 cm^3
• Polarizability: 36.446785 Å^3
• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.9
• LOG S: -2.38
• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 3