1-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)ethan-1-one

• ChemBase ID: 537620
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)c1c(C(=O)C)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-16(26)20-9-5-6-10-21(20)22(27)24-11-12-25-19(15-24)14-18(23-25)13-17-7-3-2-4-8-17/h2-10,14H,11-13,15H2,1H3
• InChIKey: ZEJDRWXVBUHRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)ethanone
• Synonyms: 1-{2-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Polarizability: 39.443905 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.4781275
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6951227
• LogD (pH = 7.4): 2.6954014
• Log P: 2.695405
• Molar Refractivity: 116.0705 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 0.86
• LOG S: -2.56