2-(pyridin-3-yloxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase ID: 449568
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)COc1cnccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)COc1cccnc1
• InChI: InChI=1S/C18H21N5O3/c24-17(13-26-15-4-3-5-19-11-15)22-8-9-23-14(12-22)10-16(20-23)18(25)21-6-1-2-7-21/h3-5,10-11H,1-2,6-9,12-13H2
• InChIKey: HAQTWXRHGMAHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yloxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(pyridin-3-yloxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• Synonyms: 5-[(pyridin-3-yloxy)acetyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.512777
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.35891613
• LogD (pH = 7.4): -0.29416382
• Log P: -0.29325548
• Molar Refractivity: 105.5298 cm^3
• Polarizability: 35.737366 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.3
• LOG S: -2.85
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4