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

• ChemBase ID: 393736
• Molecular Formular: C18H19FN4O3S
• Molecular Mass: 390.4318632
• Monoisotopic Mass: 390.11618971
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1Cc2c(noc2CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H19FN4O3S/c1-11-18(12(2)22(3)20-11)27(24,25)23-9-8-16-14(10-23)17(21-26-16)13-6-4-5-7-15(13)19/h4-7H,8-10H2,1-3H3
• InChIKey: YGJRENCGSYXMEU-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}-1,3,5-trimethyl-1H-pyrazole
• IUPAC Traditional name: 4-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-ylsulfonyl]-1,3,5-trimethylpyrazole
• Synonyms: 3-(2-fluorophenyl)-5-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7812717
• LogD (pH = 7.4): 1.781403
• Log P: 1.7814046
• Molar Refractivity: 110.9866 cm^3
• Polarizability: 38.75117 Å^3
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.45
• LOG S: -3.5
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 2