4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 369874
• Molecular Formular: C12H21N3O2S
• Molecular Mass: 271.37904
• Monoisotopic Mass: 271.13544793
• SMILES: S1(=O)(=O)CCN(CC1)CCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H21N3O2S/c1-11-10-12(2)15(13-11)5-3-4-14-6-8-18(16,17)9-7-14/h10H,3-9H2,1-2H3
• InChIKey: CKCXCQGWJAPTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.53907675
• LogD (pH = 7.4): -0.5291295
• Log P: -0.5290016
• Molar Refractivity: 83.1889 cm^3
• Polarizability: 28.464521 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.22
• LOG S: -1.1
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4