5-[1-(methoxymethyl)cyclobutanecarbonyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 543347
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)C1(COC)CCC1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-27-14-20(8-5-9-20)19(26)23-10-11-24-16(13-23)12-17(22-24)18(25)21-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13-14H2,1H3,(H,21,25)
• InChIKey: WCLSDCYVKNFRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(methoxymethyl)cyclobutanecarbonyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[1-(methoxymethyl)cyclobutanecarbonyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-{[1-(methoxymethyl)cyclobutyl]carbonyl}-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9383422
• LogD (pH = 7.4): 1.9383398
• Log P: 1.9383428
• Molar Refractivity: 113.8724 cm^3
• Polarizability: 38.63358 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: 0.04
• LOG S: -3.23
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5