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

• ChemBase ID: 773919
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)COc1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-20(14-28-19-7-5-15-3-1-2-4-16(15)11-19)23-9-10-24-18(13-23)12-17(22-24)6-8-21(26)27/h1-5,7,11-12H,6,8-10,13-14H2,(H,26,27)
• InChIKey: QZZPDRQWSZYHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(naphthalen-2-yloxy)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(naphthalen-2-yloxy)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[(2-naphthyloxy)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): 0.11776645
• LogD (pH = 7.4): -1.4625963
• Log P: 1.7804863
• Molar Refractivity: 113.5809 cm^3
• Polarizability: 40.62453 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.25
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6