N-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 394926
• Molecular Formular: C21H24FN5O2
• Molecular Mass: 397.4459632
• Monoisotopic Mass: 397.19140325
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(Cc2c(n[nH]c2)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C21H24FN5O2/c1-14-9-19(26-29-14)21(28)23-10-15-3-2-8-27(12-15)13-17-11-24-25-20(17)16-4-6-18(22)7-5-16/h4-7,9,11,15H,2-3,8,10,12-13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: KASJSDXYFNCFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-5-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.427202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18692419
• LogD (pH = 7.4): 1.554484
• Log P: 2.7309175
• Molar Refractivity: 109.7037 cm^3
• Polarizability: 41.617107 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -3.27
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6