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

• ChemBase ID: 788553
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCN(C2)C(C(=O)N)C
• Canonical SMILES: NC(=O)C(N1CCn2c(C1)cc(n2)CCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H25N5O3/c1-12(16(17)23)20-4-5-21-14(11-20)10-13(18-21)2-3-15(22)19-6-8-24-9-7-19/h10,12H,2-9,11H2,1H3,(H2,17,23)
• InChIKey: PZRBSHXYZPIDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.807639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4964882
• LogD (pH = 7.4): -1.2943689
• Log P: -1.2910743
• Molar Refractivity: 99.9882 cm^3
• Polarizability: 34.230377 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.28
• LOG S: -1.86
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 5