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

• ChemBase ID: 830770
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)Cc1c(OC)cccc1)C2
• Canonical SMILES: COc1ccccc1CC(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-25-16-5-3-2-4-13(16)10-17(22)20-8-9-21-15(12-20)11-14(19-21)6-7-18(23)24/h2-5,11H,6-10,12H2,1H3,(H,23,24)
• InChIKey: NNSJXZZVVUPMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7119443
• LogD (pH = 7.4): -2.2923076
• Log P: 0.9507746
• Molar Refractivity: 102.3537 cm^3
• Polarizability: 35.008537 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: 0.53
• LOG S: -2.16
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6