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

• ChemBase ID: 462453
• Molecular Formular: C19H20N8O
• Molecular Mass: 376.4151
• Monoisotopic Mass: 376.1760073
• SMILES: c1(nnn(c1)CCC)NC(=O)Cn1nc(c2cn(nc2)c2ccccc2)cc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)Cn1ccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H20N8O/c1-2-9-26-13-18(22-24-26)21-19(28)14-25-10-8-17(23-25)15-11-20-27(12-15)16-6-4-3-5-7-16/h3-8,10-13H,2,9,14H2,1H3,(H,21,28)
• InChIKey: JYAMULCPLRAQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-phenyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[3-(1-phenylpyrazol-4-yl)pyrazol-1-yl]-N-(1-propyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-(1'-phenyl-1H,1'H-3,4'-bipyrazol-1-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.843461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9530106
• LogD (pH = 7.4): 2.9529083
• Log P: 2.9530573
• Molar Refractivity: 129.2957 cm^3
• Polarizability: 41.02297 Å^3
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.9
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 7