1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-ethoxyethan-1-one

• ChemBase ID: 498361
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C2)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-22-13-17(21)19-8-9-20-16(12-19)11-15(18-20)10-14-6-4-3-5-7-14/h3-7,11H,2,8-10,12-13H2,1H3
• InChIKey: RYXWZEFOPRQRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-ethoxyethanone
• Synonyms: 2-benzyl-5-(ethoxyacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.752422
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4659872
• LogD (pH = 7.4): 1.466266
• Log P: 1.4662696
• Molar Refractivity: 96.1992 cm^3
• Polarizability: 32.54989 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -2.82
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5