N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase ID: 473334
• Molecular Formular: C15H25N3O3S
• Molecular Mass: 327.4423
• Monoisotopic Mass: 327.16166268
• SMILES: S1(=O)(=O)CCC(C(=O)N(Cc2cn(nc2)C)CC(C)C)CC1
• Canonical SMILES: CC(CN(C(=O)C1CCS(=O)(=O)CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H25N3O3S/c1-12(2)9-18(11-13-8-16-17(3)10-13)15(19)14-4-6-22(20,21)7-5-14/h8,10,12,14H,4-7,9,11H2,1-3H3
• InChIKey: SHAZVSFNBHFSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-1λ^6-thiane-4-carboxamide
• Synonyms: N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.113481835
• LogD (pH = 7.4): 0.11356218
• Log P: 0.1135632
• Molar Refractivity: 97.6247 cm^3
• Polarizability: 33.84735 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.21
• LOG S: -1.86
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 5