N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 693825
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C16H20N4O3S/c1-12-11-13(2)20(18-12)15-5-3-14(4-6-15)17-16(21)19-7-9-24(22,23)10-8-19/h3-6,11H,7-10H2,1-2H3,(H,17,21)
• InChIKey: MKAFRPYIWHLOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40055525
• LogD (pH = 7.4): 0.401853
• Log P: 0.4018696
• Molar Refractivity: 93.0958 cm^3
• Polarizability: 35.939125 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -3.34
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2