2-{3-[3-(thiophen-3-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 688745
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: n1n(CC(=O)N)ccc1c1cc(c2cscc2)ccc1
• Canonical SMILES: NC(=O)Cn1ccc(n1)c1cccc(c1)c1ccsc1
• InChI: InChI=1S/C15H13N3OS/c16-15(19)9-18-6-4-14(17-18)12-3-1-2-11(8-12)13-5-7-20-10-13/h1-8,10H,9H2,(H2,16,19)
• InChIKey: DAOMMCYABGVHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(thiophen-3-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[3-(thiophen-3-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: 2-{3-[3-(3-thienyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.85935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.532796
• LogD (pH = 7.4): 2.5328884
• Log P: 2.5328896
• Molar Refractivity: 89.8744 cm^3
• Polarizability: 32.596203 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -3.6
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 4