5-(2-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 369954
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCC1CCCO1
• InChI: InChI=1S/C16H18FN3O3/c17-13-5-1-2-6-15(13)23-10-11-8-14(20-19-11)16(21)18-9-12-4-3-7-22-12/h1-2,5-6,8,12H,3-4,7,9-10H2,(H,18,21)(H,19,20)
• InChIKey: MUHXZRIUJKTECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-fluorophenoxy)methyl]-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7855855
• LogD (pH = 7.4): 1.7775418
• Log P: 1.7856904
• Molar Refractivity: 82.7729 cm^3
• Polarizability: 31.011257 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -2.85
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6