5-(3-fluorophenoxymethyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 691279
• Molecular Formular: C19H18FN3O3
• Molecular Mass: 355.3629232
• Monoisotopic Mass: 355.13321967
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C19H18FN3O3/c20-14-7-4-8-16(9-14)26-12-15-10-17(23-22-15)19(25)21-18(11-24)13-5-2-1-3-6-13/h1-10,18,24H,11-12H2,(H,21,25)(H,22,23)/t18-/m0/s1
• InChIKey: CIUPNYZLVLMWGY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxymethyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-fluorophenoxymethyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-fluorophenoxy)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1023655
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4611325
• LogD (pH = 7.4): 2.4529164
• Log P: 2.4612396
• Molar Refractivity: 95.0933 cm^3
• Polarizability: 35.68023 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.67
• LOG S: -3.22
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7