3-{5-[2-(benzyloxy)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 688556
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)COCc1ccccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)COCc1ccccc1
• InChI: InChI=1S/C18H21N3O4/c22-17(13-25-12-14-4-2-1-3-5-14)20-8-9-21-16(11-20)10-15(19-21)6-7-18(23)24/h1-5,10H,6-9,11-13H2,(H,23,24)
• InChIKey: USWPMFVXSUTLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(benzyloxy)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(benzyloxy)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[(benzyloxy)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8382625
• LogD (pH = 7.4): -2.418625
• Log P: 0.82445765
• Molar Refractivity: 102.2346 cm^3
• Polarizability: 35.0222 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.55
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7