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

• ChemBase ID: 779494
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C13H19N3O2/c1-2-3-6-15-7-8-16-12(10-15)9-11(14-16)4-5-13(17)18/h2-3,9H,4-8,10H2,1H3,(H,17,18)/b3-2+
• InChIKey: HUJRUKVJCSXJEY-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8259532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5338603
• LogD (pH = 7.4): -1.7173425
• Log P: -1.5358351
• Molar Refractivity: 81.7336 cm^3
• Polarizability: 26.543375 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -3.65
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5