1-(3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-oxopropyl)azepan-2-one

• ChemBase ID: 485663
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)CCN1C(=O)CCCCC1)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CCN1CCCCCC1=O
• InChI: InChI=1S/C22H28N4O2/c27-21-9-5-2-6-11-24(21)12-10-22(28)25-13-14-26-20(17-25)16-19(23-26)15-18-7-3-1-4-8-18/h1,3-4,7-8,16H,2,5-6,9-15,17H2
• InChIKey: ARUXODXPFRCOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-oxopropyl)azepan-2-one
• IUPAC Traditional name: 1-(3-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-oxopropyl)azepan-2-one
• Synonyms: 1-[3-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-3-oxopropyl]azepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7548466
• LogD (pH = 7.4): 1.7551254
• Log P: 1.755129
• Molar Refractivity: 119.4941 cm^3
• Polarizability: 41.54645 Å^3
• Polar Surface Area: 58.44 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: 2.07
• LOG S: -3.74
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5