4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 314546
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H17N3O4S/c1-22-12-4-2-3-11(9-12)13-10-14(17-16-13)15(19)18-5-7-23(20,21)8-6-18/h2-4,9-10H,5-8H2,1H3,(H,16,17)
• InChIKey: RIRSVPCAYHJXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: -1.37
• LOG S: -1.79

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.32969
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.031105202
• LogD (pH = 7.4): 0.026232822
• Log P: 0.031184584
• Molar Refractivity: 85.3239 cm^3
• Polarizability: 34.281757 Å^3
• Polar Surface Area: 92.36 Å^2