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

• ChemBase ID: 512605
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O3/c1-2-6-23-10-13(9-17(23)24)20-18(25)16-8-14(21-22-16)11-26-15-5-3-4-12(19)7-15/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: VWDVIGYXKGEHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.108251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4899737
• LogD (pH = 7.4): 1.4818672
• Log P: 1.4900794
• Molar Refractivity: 93.8916 cm^3
• Polarizability: 35.216362 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: 0.39
• LOG S: -2.16
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7