5-(2-chloro-6-fluoro-3-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 342847
• Molecular Formular: C15H13ClFN3O3
• Molecular Mass: 337.7334232
• Monoisotopic Mass: 337.06294719
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(ccc1F)C)Cl)CC2)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCn2c(C1)cc(n2)C(=O)O)Cl)C
• InChI: InChI=1S/C15H13ClFN3O3/c1-8-2-3-10(17)12(13(8)16)14(21)19-4-5-20-9(7-19)6-11(18-20)15(22)23/h2-3,6H,4-5,7H2,1H3,(H,22,23)
• InChIKey: WZBQQGYGCLKOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-6-fluoro-3-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-chloro-6-fluoro-3-methylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-(2-chloro-6-fluoro-3-methylbenzoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1650577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16491824
• LogD (pH = 7.4): -0.9758598
• Log P: 2.4756489
• Molar Refractivity: 93.3009 cm^3
• Polarizability: 30.23869 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.0
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2