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

• ChemBase ID: 496590
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CN1CCCCCCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CN1CCCCCCC1
• InChI: InChI=1S/C18H28N4O3/c23-17(14-20-8-4-2-1-3-5-9-20)21-10-11-22-16(13-21)12-15(19-22)6-7-18(24)25/h12H,1-11,13-14H2,(H,24,25)
• InChIKey: FQZNOSOZWRJLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5472085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8272823
• LogD (pH = 7.4): -1.8541706
• Log P: -1.8254367
• Molar Refractivity: 105.9416 cm^3
• Polarizability: 36.575623 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -2.86
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5