4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 786112
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: S1(=O)(=O)CCN(C(=O)c2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H17N3O3S/c19-15(17-7-9-22(20,21)10-8-17)14-4-1-3-13(11-14)12-18-6-2-5-16-18/h1-6,11H,7-10,12H2
• InChIKey: LGNKLVLYXVIZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[3-(pyrazol-1-ylmethyl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.083804876
• LogD (pH = 7.4): 0.08392667
• Log P: 0.08392822
• Molar Refractivity: 94.0476 cm^3
• Polarizability: 32.17742 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.38
• LOG S: -1.66
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3