3-(5-methylthiophen-2-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 392395
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC1CC(=O)N(C1)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H18N4O2S/c1-12-7-8-17(26-12)15-10-16(22-21-15)19(25)20-13-9-18(24)23(11-13)14-5-3-2-4-6-14/h2-8,10,13H,9,11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: ZTBKGJYXBAAEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylthiophen-2-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylthiophen-2-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-thienyl)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.989325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6292958
• LogD (pH = 7.4): 2.6186721
• Log P: 2.629438
• Molar Refractivity: 100.1868 cm^3
• Polarizability: 38.784317 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -3.27
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4