3,5-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-oxazole-4-sulfonamide

• ChemBase ID: 352181
• Molecular Formular: C12H17N5O3S
• Molecular Mass: 311.36008
• Monoisotopic Mass: 311.10521043
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NCc1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C12H17N5O3S/c1-8-12(9(2)20-16-8)21(18,19)14-6-10-5-11-7-13-3-4-17(11)15-10/h5,13-14H,3-4,6-7H2,1-2H3
• InChIKey: DAVRCZRSWONPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: 3,5-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-oxazole-4-sulfonamide
• Synonyms: 3,5-dimethyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)isoxazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.416174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.049055
• LogD (pH = 7.4): -1.4216816
• Log P: -1.2478215
• Molar Refractivity: 88.4461 cm^3
• Polarizability: 29.733437 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.38
• LOG S: 0.51
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 3