N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 581896
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H17N3O3S/c19-15(16-10-12-5-8-22(20,21)11-12)13-3-1-4-14(9-13)18-7-2-6-17-18/h1-4,6-7,9,12H,5,8,10-11H2,(H,16,19)
• InChIKey: MTMXUJFMFFZRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.030955473
• LogD (pH = 7.4): 0.031012118
• Log P: 0.031012846
• Molar Refractivity: 84.343 cm^3
• Polarizability: 32.911797 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -2.66
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4