methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 844075
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3OCCc3ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C17H17N3O4/c1-23-17(22)14-9-12-10-19(6-7-20(12)18-14)16(21)13-4-2-3-11-5-8-24-15(11)13/h2-4,9H,5-8,10H2,1H3
• InChIKey: ZLGNYLWUABBJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2435919
• LogD (pH = 7.4): 1.2435921
• Log P: 1.2435921
• Molar Refractivity: 97.7804 cm^3
• Polarizability: 32.41326 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -3.17
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3