4-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]sulfonyl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 723494
• Molecular Formular: C17H17FN4O3S
• Molecular Mass: 376.4052832
• Monoisotopic Mass: 376.10053964
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1Cc2c(noc2CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H17FN4O3S/c1-10-17(11(2)20-19-10)26(23,24)22-8-7-15-13(9-22)16(21-25-15)12-5-3-4-6-14(12)18/h3-6H,7-9H2,1-2H3,(H,19,20)
• InChIKey: LBIALDUGLMCMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]sulfonyl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-ylsulfonyl]-3,5-dimethyl-1H-pyrazole
• Synonyms: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.976762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.657546
• LogD (pH = 7.4): 1.6576139
• Log P: 1.6577286
• Molar Refractivity: 95.7706 cm^3
• Polarizability: 36.99795 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.45
• LOG S: -3.67
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 2