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

• ChemBase ID: 434050
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(s1)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H20N4O3S2/c1-11-4-5-14(23-11)12-10-13(18-17-12)15(20)16-6-9-24(21,22)19-7-2-3-8-19/h4-5,10H,2-3,6-9H2,1H3,(H,16,20)(H,17,18)
• InChIKey: IXYCLJDKGBFULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylthiophen-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylthiophen-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-thienyl)-N-[2-(1-pyrrolidinylsulfonyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.993644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0262555
• LogD (pH = 7.4): 1.0157356
• Log P: 1.0263962
• Molar Refractivity: 93.8645 cm^3
• Polarizability: 37.040833 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: 0.98
• LOG S: -2.72
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5