5-[3-(1,2-oxazinan-2-yl)propanoyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 345122
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)CCN1OCCCC1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CCN1CCCCO1
• InChI: InChI=1S/C20H25N5O3/c26-19(8-10-24-9-4-5-13-28-24)23-11-12-25-17(15-23)14-18(22-25)20(27)21-16-6-2-1-3-7-16/h1-3,6-7,14H,4-5,8-13,15H2,(H,21,27)
• InChIKey: CLHCFYPUIKWKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1,2-oxazinan-2-yl)propanoyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[3-(1,2-oxazinan-2-yl)propanoyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[3-(1,2-oxazinan-2-yl)propanoyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5484085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94234043
• LogD (pH = 7.4): 0.942971
• Log P: 0.942982
• Molar Refractivity: 117.4669 cm^3
• Polarizability: 40.16273 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -3.22
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5