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

• ChemBase ID: 724696
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c12c(noc1CCN(C2)CCc1c([nH]nc1C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1[nH]nc(c1CCN1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H24N4O/c1-15-18(16(2)25-24-15)10-12-27-13-11-22-21(14-27)23(26-28-22)20-9-5-7-17-6-3-4-8-19(17)20/h3-9H,10-14H2,1-2H3,(H,24,25)
• InChIKey: SBSNVBPMEVKDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.278448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59053755
• LogD (pH = 7.4): 2.266229
• Log P: 3.6811783
• Molar Refractivity: 113.3508 cm^3
• Polarizability: 44.616215 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -4.11
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4