3-ethyl-1-methyl-5-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase ID: 694206
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1Cc2c(noc2CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H22N4O2/c1-3-16-13-20(26(2)24-16)23(28)27-12-11-21-19(14-27)22(25-29-21)18-10-6-8-15-7-4-5-9-17(15)18/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: XXXAUOHLACHVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-methyl-5-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-ethyl-1-methyl-5-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrazole
• Synonyms: 5-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 3.293671
• LogD (pH = 7.4): 3.2937634
• Log P: 3.2937646
• Molar Refractivity: 123.4956 cm^3
• Polarizability: 44.185574 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.53
• LOG S: -5.73
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 2