2-[4-(3-acetamidophenyl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 784652
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C16H17N7O2/c1-11(24)19-14-5-3-4-12(6-14)13-7-18-23(9-13)10-16(25)20-15-8-17-22(2)21-15/h3-9H,10H2,1-2H3,(H,19,24)(H,20,21,25)
• InChIKey: LRKUBBRXTZWZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-acetamidophenyl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(3-acetamidophenyl)pyrazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-{4-[3-(acetylamino)phenyl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54489625
• LogD (pH = 7.4): 0.54478955
• Log P: 0.5449443
• Molar Refractivity: 117.468 cm^3
• Polarizability: 35.137104 Å^3
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.04
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 5