5-{3-[(4-fluorophenyl)formamido]propanoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 397154
• Molecular Formular: C17H17FN4O4
• Molecular Mass: 360.3396832
• Monoisotopic Mass: 360.12338326
• SMILES: c1(nn2c(c1)CN(C(=O)CCNC(=O)c1ccc(cc1)F)CC2)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C17H17FN4O4/c18-12-3-1-11(2-4-12)16(24)19-6-5-15(23)21-7-8-22-13(10-21)9-14(20-22)17(25)26/h1-4,9H,5-8,10H2,(H,19,24)(H,25,26)
• InChIKey: YSTPZDPZSVRMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-fluorophenyl)formamido]propanoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-{3-[(4-fluorophenyl)formamido]propanoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-{3-[(4-fluorobenzoyl)amino]propanoyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1651103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8208176
• LogD (pH = 7.4): -2.9615963
• Log P: 0.48991227
• Molar Refractivity: 100.9578 cm^3
• Polarizability: 33.288864 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -2.65
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5