N-ethyl-5-(2-fluorophenoxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 606690
• Molecular Formular: C17H20FN3O4
• Molecular Mass: 349.3568032
• Monoisotopic Mass: 349.14378436
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1F)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H20FN3O4/c1-2-21(14-9-24-10-15(14)22)17(23)13-7-11(19-20-13)8-25-16-6-4-3-5-12(16)18/h3-7,14-15,22H,2,8-10H2,1H3,(H,19,20)/t14-,15-/m0/s1
• InChIKey: UIZDYGLQXDGEIF-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-(2-fluorophenoxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-ethyl-5-(2-fluorophenoxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: N-ethyl-5-[(2-fluorophenoxy)methyl]-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.074623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1585046
• LogD (pH = 7.4): 1.1576219
• Log P: 1.1585171
• Molar Refractivity: 88.8707 cm^3
• Polarizability: 33.51056 Å^3
• Polar Surface Area: 87.68 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: -0.47
• LOG S: -2.66
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 6