2-methyl-5-(1,2-oxazol-5-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzene-1-sulfonamide

• ChemBase ID: 493653
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: S(=O)(=O)(c1cc(c2oncc2)ccc1C)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)NCc1nn2c(c1)CNCC2)c1ccno1
• InChI: InChI=1S/C17H19N5O3S/c1-12-2-3-13(16-4-5-19-25-16)8-17(12)26(23,24)20-10-14-9-15-11-18-6-7-22(15)21-14/h2-5,8-9,18,20H,6-7,10-11H2,1H3
• InChIKey: CPVZYYXNYSMMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(1,2-oxazol-5-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 2-methyl-5-(1,2-oxazol-5-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzenesulfonamide
• Synonyms: 5-isoxazol-5-yl-2-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.146869
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.304999
• LogD (pH = 7.4): 0.3623101
• Log P: 0.788776
• Molar Refractivity: 108.7598 cm^3
• Polarizability: 38.798244 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -0.97
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 4