4-(4-acetamido-1H-pyrazol-1-yl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 410223
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)NCc2cscc2)cc1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCc1ccsc1
• InChI: InChI=1S/C17H16N4O2S/c1-12(22)20-15-9-19-21(10-15)16-4-2-14(3-5-16)17(23)18-8-13-6-7-24-11-13/h2-7,9-11H,8H2,1H3,(H,18,23)(H,20,22)
• InChIKey: WURUKYYAGBHJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetamido-1H-pyrazol-1-yl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(4-acetamidopyrazol-1-yl)-N-(thiophen-3-ylmethyl)benzamide
• Synonyms: 4-[4-(acetylamino)-1H-pyrazol-1-yl]-N-(3-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.885932
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.875997
• LogD (pH = 7.4): 1.8759925
• Log P: 1.8760061
• Molar Refractivity: 94.9762 cm^3
• Polarizability: 35.21524 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -5.21
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5