4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]benzamide

• ChemBase ID: 411114
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2ccc(Cn3nc(cc3C)C)cc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H21N3O4S/c1-11-7-12(2)20(19-11)8-13-3-5-14(6-4-13)17(22)18-15-9-25(23,24)10-16(15)21/h3-7,15-16,21H,8-10H2,1-2H3,(H,18,22)/t15-,16-/m1/s1
• InChIKey: TWRKPOZZNWOZAY-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.68631
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38215238
• LogD (pH = 7.4): -0.37941942
• Log P: -0.37938422
• Molar Refractivity: 104.5248 cm^3
• Polarizability: 36.346153 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.36
• LOG S: -2.85
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4