N-[1-(thiophen-2-yl)propyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 652225
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: C(=O)(NC(c1sccc1)CC)c1[nH]ccc1
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C12H14N2OS/c1-2-9(11-6-4-8-16-11)14-12(15)10-5-3-7-13-10/h3-9,13H,2H2,1H3,(H,14,15)
• InChIKey: WAQZPOFPSHCWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thiophen-2-yl)propyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[1-(thiophen-2-yl)propyl]-1H-pyrrole-2-carboxamide
• Synonyms: N-[1-(2-thienyl)propyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78319
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6238992
• LogD (pH = 7.4): 2.6238992
• Log P: 2.6238992
• Molar Refractivity: 65.1147 cm^3
• Polarizability: 24.64766 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 2.94
• LOG S: -3.42
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4