N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase ID: 358299
• Molecular Formular: C11H11N5O2S
• Molecular Mass: 277.30234
• Monoisotopic Mass: 277.06334562
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1[nH]c2c(c1)scc2)C
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C11H11N5O2S/c1-5(9-14-11(18)16-15-9)12-10(17)7-4-8-6(13-7)2-3-19-8/h2-5,13H,1H3,(H,12,17)(H2,14,15,16,18)
• InChIKey: VUTGRNJQBIEQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC Traditional name: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• Synonyms: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.36747
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.6625645
• LogD (pH = 7.4): 0.6220895
• Log P: 0.66310817
• Molar Refractivity: 68.9874 cm^3
• Polarizability: 26.799723 Å^3
• Polar Surface Area: 98.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.47
• LOG S: -2.48
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 3