N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 431088
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: n1(ncc(c1)C(NC(=O)C1(COC)CCC1)C)c1c(F)cccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C18H22FN3O2/c1-13(21-17(23)18(12-24-2)8-5-9-18)14-10-20-22(11-14)16-7-4-3-6-15(16)19/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,21,23)
• InChIKey: RADKSKQVKGGJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-{1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7056627
• LogD (pH = 7.4): 2.7056904
• Log P: 2.7056909
• Molar Refractivity: 89.9992 cm^3
• Polarizability: 34.81864 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.95
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6