methyl 5-{[(3-fluorophenyl)methyl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 611628
• Molecular Formular: C16H17FN4O3
• Molecular Mass: 332.3295832
• Monoisotopic Mass: 332.12846864
• SMILES: c1(nn2c(c1)CN(C(=O)NCc1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O3/c1-24-15(22)14-8-13-10-20(5-6-21(13)19-14)16(23)18-9-11-3-2-4-12(17)7-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,23)
• InChIKey: XNHPVCYONZYCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(3-fluorophenyl)methyl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(3-fluorophenyl)methyl]carbamoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{[(3-fluorobenzyl)amino]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.885685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2645059
• LogD (pH = 7.4): 1.2645059
• Log P: 1.264506
• Molar Refractivity: 95.7395 cm^3
• Polarizability: 31.76016 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.19
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4