5-(2-fluorophenoxymethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 718663
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C18H21FN4O3/c1-2-7-23-10-12(9-17(23)24)20-18(25)15-8-13(21-22-15)11-26-16-6-4-3-5-14(16)19/h3-6,8,12H,2,7,9-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: SKTYXHXXEHXKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.108202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4899737
• LogD (pH = 7.4): 1.4818662
• Log P: 1.4900794
• Molar Refractivity: 93.8916 cm^3
• Polarizability: 35.216686 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.38
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7