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

• ChemBase ID: 622984
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)CCN1OCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C15H22N4O4/c1-22-15(21)13-10-12-11-17(7-8-19(12)16-13)14(20)4-6-18-5-2-3-9-23-18/h10H,2-9,11H2,1H3
• InChIKey: CYZXOCXLDWBIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.34543386
• Log P: -0.34542584
• Molar Refractivity: 93.9587 cm^3
• Polarizability: 32.04232 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3460625

供应商提供(Chembridge)

• Log P: 0.72
• LOG S: -2.17
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0