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

• ChemBase ID: 404574
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1ccc(nn1)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O/c1-13(2)16-8-9-18(21-20-16)23-11-10-17-15(12-23)19(22-24-17)14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3
• InChIKey: FNRTXCWLZSJTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6896272
• LogD (pH = 7.4): 3.7062633
• Log P: 3.7064795
• Molar Refractivity: 96.4157 cm^3
• Polarizability: 36.37989 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: 2.5
• LOG S: -3.67
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3