methyl 5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 664948
• Molecular Formular: C14H16N4O5
• Molecular Mass: 320.30064
• Monoisotopic Mass: 320.11206963
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1cc(no1)O)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C14H16N4O5/c1-22-14(21)11-6-9-8-17(4-5-18(9)15-11)13(20)3-2-10-7-12(19)16-23-10/h6-7H,2-5,8H2,1H3,(H,16,19)
• InChIKey: GFAMODMAAJLDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08036662
• LogD (pH = 7.4): -1.1301551
• Log P: 0.20564021
• Molar Refractivity: 90.4279 cm^3
• Polarizability: 29.487444 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.63
• LOG S: -2.31
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 5