5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 820650
• Molecular Formular: C20H24N6O3
• Molecular Mass: 396.44296
• Monoisotopic Mass: 396.19098866
• SMILES: c1(nn2c(c1)CN(C(=O)C1ON=C(C1)C(C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C20H24N6O3/c1-13(2)16-10-18(29-24-16)20(28)25-7-8-26-15(12-25)9-17(23-26)19(27)22-11-14-5-3-4-6-21-14/h3-6,9,13,18H,7-8,10-12H2,1-2H3,(H,22,27)
• InChIKey: NEAACASUHAQJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.88497
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9347198
• LogD (pH = 7.4): 0.9549191
• Log P: 0.95518196
• Molar Refractivity: 116.2471 cm^3
• Polarizability: 40.15801 Å^3
• Polar Surface Area: 101.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -1.87
• Polar Surface Area: 101.71 Å^2
• Rotatable Bonds: 5