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

• ChemBase ID: 859530
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c12c(noc1CCN(C2)Cc1n[nH]c(c1)CC(C)C)c1ccccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O/c1-14(2)10-16-11-17(22-21-16)12-24-9-8-19-18(13-24)20(23-25-19)15-6-4-3-5-7-15/h3-7,11,14H,8-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: SAVRVPAFFBHBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-3-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-methylpropyl)-5-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-2H-pyrazole
• Synonyms: 5-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5343797
• LogD (pH = 7.4): 3.551582
• Log P: 3.6072524
• Molar Refractivity: 100.7055 cm^3
• Polarizability: 39.050995 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -4.05
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4