5-(2-fluorophenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 641524
• Molecular Formular: C18H19FN4O3
• Molecular Mass: 358.3668632
• Monoisotopic Mass: 358.14411871
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C18H19FN4O3/c1-11(2)15-8-13(26-23-15)9-20-18(24)16-7-12(21-22-16)10-25-17-6-4-3-5-14(17)19/h3-8,11H,9-10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: RVKDMRBWEGLABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-fluorophenoxy)methyl]-N-[(3-isopropyl-5-isoxazolyl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.106395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7509048
• LogD (pH = 7.4): 2.7427661
• Log P: 2.7510133
• Molar Refractivity: 94.2432 cm^3
• Polarizability: 34.711388 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.74
• LOG S: -5.91
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6