N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-(4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 571491
• Molecular Formular: C15H15N9O
• Molecular Mass: 337.3393
• Monoisotopic Mass: 337.13995615
• SMILES: c1(c2n(nc1)cccn2)c1cn(nc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C15H15N9O/c1-2-24-19-8-13(21-24)20-14(25)10-22-9-11(6-17-22)12-7-18-23-5-3-4-16-15(12)23/h3-9H,2,10H2,1H3,(H,20,21,25)
• InChIKey: AIDXUWQJPVXRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-(4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-(2-ethyl-1,2,3-triazol-4-yl)-2-(4-{pyrazolo[1,5-a]pyrimidin-3-yl}pyrazol-1-yl)acetamide
• Synonyms: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-(4-pyrazolo[1,5-a]pyrimidin-3-yl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34371817
• LogD (pH = 7.4): 0.34361362
• Log P: 0.34376866
• Molar Refractivity: 125.0692 cm^3
• Polarizability: 34.186207 Å^3
• Polar Surface Area: 107.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.69
• LOG S: -2.25
• Polar Surface Area: 107.82 Å^2
• Rotatable Bonds: 5