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

• ChemBase ID: 695361
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)COc1c(c(ccc1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C19H23N3O4/c1-13-4-3-5-17(14(13)2)26-12-18(23)21-8-9-22-16(11-21)10-15(20-22)6-7-19(24)25/h3-5,10H,6-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: ISPNGALRUUXJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(2,3-dimethylphenoxy)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(2,3-dimethylphenoxy)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[(2,3-dimethylphenoxy)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): 0.15513213
• LogD (pH = 7.4): -1.4252304
• Log P: 1.8178524
• Molar Refractivity: 107.2131 cm^3
• Polarizability: 36.696507 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: 1.19
• LOG S: -2.82
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6