2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1-(piperidin-1-yl)propan-1-one

• ChemBase ID: 748377
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(C(=O)N1CCCCC1)C)C2
• Canonical SMILES: O=C(C(N1CCn2c(C1)cc(n2)Cc1ccccc1)C)N1CCCCC1
• InChI: InChI=1S/C21H28N4O/c1-17(21(26)23-10-6-3-7-11-23)24-12-13-25-20(16-24)15-19(22-25)14-18-8-4-2-5-9-18/h2,4-5,8-9,15,17H,3,6-7,10-14,16H2,1H3
• InChIKey: PZQSIRDXSWFLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1-(piperidin-1-yl)propan-1-one
• Synonyms: 2-benzyl-5-(1-methyl-2-oxo-2-piperidin-1-ylethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2285266
• LogD (pH = 7.4): 2.5870464
• Log P: 2.594212
• Molar Refractivity: 115.0621 cm^3
• Polarizability: 39.943516 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.33
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4