methyl 5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 415254
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: c1(nn2c(c1)CN(C(=O)NCCc1ccc(F)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O3/c1-25-16(23)15-10-14-11-21(8-9-22(14)20-15)17(24)19-7-6-12-2-4-13(18)5-3-12/h2-5,10H,6-9,11H2,1H3,(H,19,24)
• InChIKey: YIERKJJUTFEHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-({[2-(4-fluorophenyl)ethyl]amino}carbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.135111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.553167
• LogD (pH = 7.4): 1.5531672
• Log P: 1.5531672
• Molar Refractivity: 100.4945 cm^3
• Polarizability: 33.58744 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.6
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5