5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 396520
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: N1(C(c2sc(C(=O)NCCc3nc[nH]c3)cc2)CCC1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCCC1c1ccc(s1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C18H24N4O3S/c1-2-25-11-17(23)22-9-3-4-14(22)15-5-6-16(26-15)18(24)20-8-7-13-10-19-12-21-13/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H,19,21)(H,20,24)
• InChIKey: PMMCZLVVIKWZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-2-carboxamide
• Synonyms: 5-[1-(ethoxyacetyl)-2-pyrrolidinyl]-N-[2-(1H-imidazol-4-yl)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.044814307
• LogD (pH = 7.4): 0.78188616
• Log P: 0.83391273
• Molar Refractivity: 99.6788 cm^3
• Polarizability: 37.8954 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -3.52
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8