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

• ChemBase ID: 394511
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)Cc1cc3c(OCO3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c22-17(8-12-1-3-15-16(7-12)26-11-25-15)20-5-6-21-14(10-20)9-13(19-21)2-4-18(23)24/h1,3,7,9H,2,4-6,8,10-11H2,(H,23,24)
• InChIKey: YXXVNYZCAGFYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453493
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.931039
• LogD (pH = 7.4): -2.5114026
• Log P: 0.7316794
• Molar Refractivity: 101.6574 cm^3
• Polarizability: 35.007347 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.48
• LOG S: -2.22
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5