5-(3-fluorophenoxymethyl)-N-[1-(1H-imidazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 835921
• Molecular Formular: C16H16FN5O2
• Molecular Mass: 329.3289432
• Monoisotopic Mass: 329.128803
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C16H16FN5O2/c1-10(15-18-5-6-19-15)20-16(23)14-8-12(21-22-14)9-24-13-4-2-3-11(17)7-13/h2-8,10H,9H2,1H3,(H,18,19)(H,20,23)(H,21,22)
• InChIKey: FNVUNXFZDTVLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxymethyl)-N-[1-(1H-imidazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-fluorophenoxymethyl)-N-[1-(1H-imidazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-fluorophenoxy)methyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 0.0
• LOG S: -2.91

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.101929
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0195755
• LogD (pH = 7.4): 1.5857064
• Log P: 1.6150352
• Molar Refractivity: 85.9065 cm^3
• Polarizability: 31.922464 Å^3
• Polar Surface Area: 95.69 Å^2