3-acetyl-N-(1H-indol-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 865002
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)Nc1c2c([nH]c1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H12N4O2/c1-8(19)11-6-12(18-17-11)14(20)16-13-7-15-10-5-3-2-4-9(10)13/h2-7,15H,1H3,(H,16,20)(H,17,18)
• InChIKey: MYCXMQSJUDGRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-(1H-indol-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(1H-indol-3-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-1H-indol-3-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5582466
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3278869
• LogD (pH = 7.4): 1.1098143
• Log P: 1.3315756
• Molar Refractivity: 76.2737 cm^3
• Polarizability: 28.702621 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.74
• LOG S: -2.65
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 3