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

• ChemBase ID: 527044
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CCN1C(=O)CCCCC1)C2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C18H26N4O4/c23-16-4-2-1-3-8-20(16)9-7-17(24)21-10-11-22-15(13-21)12-14(19-22)5-6-18(25)26/h12H,1-11,13H2,(H,25,26)
• InChIKey: PZLNTXHNQHEQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9170672
• LogD (pH = 7.4): -3.4974303
• Log P: -0.25434807
• Molar Refractivity: 105.6655 cm^3
• Polarizability: 36.316563 Å^3
• Polar Surface Area: 95.74 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: -0.29
• LOG S: -2.9
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6