3-[5-(pent-2-yn-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 624241
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)CC#CCC
• Canonical SMILES: CCC#CCN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C14H19N3O2/c1-2-3-4-7-16-8-9-17-13(11-16)10-12(15-17)5-6-14(18)19/h10H,2,5-9,11H2,1H3,(H,18,19)
• InChIKey: YODILYBUJLPWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(pent-2-yn-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(pent-2-yn-1-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(2-pentyn-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7615454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6066905
• LogD (pH = 7.4): -1.69195
• Log P: -0.5252813
• Molar Refractivity: 84.5794 cm^3
• Polarizability: 27.534266 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -3.94
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6