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

• ChemBase ID: 452629
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c12c(noc1CCN(C2)Cc1cn(nc1)C(C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(n1ncc(c1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H24N4O/c1-16(2)27-14-17(12-24-27)13-26-11-10-22-21(15-26)23(25-28-22)20-9-5-7-18-6-3-4-8-19(18)20/h3-9,12,14,16H,10-11,13,15H2,1-2H3
• InChIKey: QLGVFNSZOZZEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0378115
• LogD (pH = 7.4): 3.64398
• Log P: 3.9586446
• Molar Refractivity: 123.238 cm^3
• Polarizability: 44.776234 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.0
• LOG S: -4.7
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3