2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase ID: 662886
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)CCO)c1c(C)cccc1
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H19N3O2/c1-12-5-3-4-6-15(12)17-19-16(13(2)22-17)11-20-10-14(7-8-21)9-18-20/h3-6,9-10,21H,7-8,11H2,1-2H3
• InChIKey: XUVQVKAZHZZFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrazol-4-yl)ethanol
• Synonyms: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.740971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4079075
• LogD (pH = 7.4): 2.4080055
• Log P: 2.4080067
• Molar Refractivity: 106.6246 cm^3
• Polarizability: 32.496025 Å^3
• Polar Surface Area: 64.08 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: 1.98
• LOG S: -3.06
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 5