1-(morpholin-4-yl)-3-[5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one

• ChemBase ID: 318912
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCN(C(=O)c1[nH]ccc1)C2
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H23N5O3/c24-17(21-8-10-26-11-9-21)4-3-14-12-15-13-22(6-7-23(15)20-14)18(25)16-2-1-5-19-16/h1-2,5,12,19H,3-4,6-11,13H2
• InChIKey: CYOKDVUVVBXEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-3-[5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• IUPAC Traditional name: 1-(morpholin-4-yl)-3-[5-(1H-pyrrole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• Synonyms: 2-[3-(4-morpholinyl)-3-oxopropyl]-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4499731
• LogD (pH = 7.4): -0.449926
• Log P: -0.44992518
• Molar Refractivity: 107.1655 cm^3
• Polarizability: 36.19084 Å^3
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -2.18
• LOG S: -1.25
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 4