N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 617244
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: c1(C(=O)NC2CS(=O)(=O)C=C2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H17N3O3S/c1-3-5-15-7-11(9(2)14-15)12(16)13-10-4-6-19(17,18)8-10/h4,6-7,10H,3,5,8H2,1-2H3,(H,13,16)
• InChIKey: NFQUFBFXDWXCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.586584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4177642
• LogD (pH = 7.4): -0.41763082
• Log P: -0.41762885
• Molar Refractivity: 83.2617 cm^3
• Polarizability: 27.832695 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.03
• LOG S: -2.55
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4