N-benzyl-4-chloro-N-(1,1-dioxo-1λ6-thiolan-3-yl)-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 571768
• Molecular Formular: C16H18ClN3O3S
• Molecular Mass: 367.85042
• Monoisotopic Mass: 367.07574013
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)Cc2ccccc2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)N(C1CCS(=O)(=O)C1)Cc1ccccc1)Cl
• InChI: InChI=1S/C16H18ClN3O3S/c1-19-10-14(17)15(18-19)16(21)20(9-12-5-3-2-4-6-12)13-7-8-24(22,23)11-13/h2-6,10,13H,7-9,11H2,1H3
• InChIKey: CFXNZRWXJMSCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-4-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-methylpyrazole-3-carboxamide
• Synonyms: N-benzyl-4-chloro-N-(1,1-dioxidotetrahydro-3-thienyl)-1-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1935498
• LogD (pH = 7.4): 1.19355
• Log P: 1.19355
• Molar Refractivity: 103.4296 cm^3
• Polarizability: 35.98106 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.37
• LOG S: -2.2
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 4