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

• ChemBase ID: 465764
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)COCC1OCCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C17H25N3O5/c21-16(12-24-11-15-3-1-2-8-25-15)19-6-7-20-14(10-19)9-13(18-20)4-5-17(22)23/h9,15H,1-8,10-12H2,(H,22,23)
• InChIKey: JTZKPUQRYVBOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453476
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6995786
• LogD (pH = 7.4): -3.2799408
• Log P: -0.036857773
• Molar Refractivity: 100.4777 cm^3
• Polarizability: 34.67608 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.48
• LOG S: -2.66
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7