4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 398595
• Molecular Formular: C12H19N3O3S
• Molecular Mass: 285.36256
• Monoisotopic Mass: 285.11471248
• SMILES: c1(C(=O)N2CCS(=O)(=O)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H19N3O3S/c1-3-4-15-10(2)11(9-13-15)12(16)14-5-7-19(17,18)8-6-14/h9H,3-8H2,1-2H3
• InChIKey: SUCNMPIVDCJXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(5-methyl-1-propylpyrazole-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5616971
• LogD (pH = 7.4): -0.5616538
• Log P: -0.5616532
• Molar Refractivity: 83.8573 cm^3
• Polarizability: 28.083473 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.05
• LOG S: -1.7
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3