4-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 335331
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: S1(=O)(=O)CCN(C(=O)CCc2nn3c(c2)CNCC3)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H20N4O3S/c18-13(16-5-7-21(19,20)8-6-16)2-1-11-9-12-10-14-3-4-17(12)15-11/h9,14H,1-8,10H2
• InChIKey: ZECKFUYXKMFMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 2-[3-(1,1-dioxido-4-thiomorpholinyl)-3-oxopropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.147403
• LogD (pH = 7.4): -2.473583
• Log P: -2.03507
• Molar Refractivity: 88.8201 cm^3
• Polarizability: 30.9995 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.34
• LOG S: -0.79
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3