3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(propan-2-yl)pyridazine

• ChemBase ID: 631118
• Molecular Formular: C19H18F2N4O
• Molecular Mass: 356.3692264
• Monoisotopic Mass: 356.14486766
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(c1ccc(nn1)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H18F2N4O/c1-11(2)16-5-6-18(23-22-16)25-8-7-17-13(10-25)19(24-26-17)12-3-4-14(20)15(21)9-12/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: HPEDTEVUFGTZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(propan-2-yl)pyridazine
• IUPAC Traditional name: 3-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-isopropylpyridazine
• Synonyms: 3-(3,4-difluorophenyl)-5-(6-isopropylpyridazin-3-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9750314
• LogD (pH = 7.4): 3.991667
• Log P: 3.9918833
• Molar Refractivity: 96.8485 cm^3
• Polarizability: 35.716198 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -3.81
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3