(5-methyl-3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-oxazol-4-yl)methanol

• ChemBase ID: 576764
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-5-7-15(8-6-13)17-10-22-23-19(17)16-4-3-9-25(11-16)21(27)20-18(12-26)14(2)28-24-20/h5-8,10,16,26H,3-4,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: WXQJOLLIQHHELE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-oxazol-4-yl)methanol
• IUPAC Traditional name: (5-methyl-3-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,2-oxazol-4-yl)methanol
• Synonyms: [5-methyl-3-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)isoxazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.568543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0734034
• LogD (pH = 7.4): 2.0734684
• Log P: 2.0734696
• Molar Refractivity: 108.4715 cm^3
• Polarizability: 40.965225 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.52
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4