N-[2-(N-methylmethanesulfonamido)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 335580
• Molecular Formular: C13H18N4O3S2
• Molecular Mass: 342.43702
• Monoisotopic Mass: 342.08203246
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H18N4O3S2/c1-9-4-5-12(21-9)10-8-11(16-15-10)13(18)14-6-7-17(2)22(3,19)20/h4-5,8H,6-7H2,1-3H3,(H,14,18)(H,15,16)
• InChIKey: LZXJGLUWAJQMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(N-methylmethanesulfonamido)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(N-methylmethanesulfonamido)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[methyl(methylsulfonyl)amino]ethyl}-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.993606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46826875
• LogD (pH = 7.4): 0.45774797
• Log P: 0.4684095
• Molar Refractivity: 86.1997 cm^3
• Polarizability: 34.093407 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.16
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5