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

• ChemBase ID: 680876
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)C(N1CCCCCC1)C)C2
• Canonical SMILES: O=C(C(N1CCCCCC1)C)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-18(24-11-7-2-3-8-12-24)22(27)25-13-14-26-21(17-25)16-20(23-26)15-19-9-5-4-6-10-19/h4-6,9-10,16,18H,2-3,7-8,11-15,17H2,1H3
• InChIKey: RVEUTSPWRDEJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15485945
• LogD (pH = 7.4): 1.9045385
• Log P: 3.0387807
• Molar Refractivity: 119.6631 cm^3
• Polarizability: 41.867687 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: 3.47
• LOG S: -4.84
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4