1-{3-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethan-1-one

• ChemBase ID: 497772
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: n1(c(c(cn1)C(NCc1cc(C(=O)C)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C21H22FN3O/c1-14(23-12-17-6-4-7-18(10-17)16(3)26)21-13-24-25(15(21)2)20-9-5-8-19(22)11-20/h4-11,13-14,23H,12H2,1-3H3
• InChIKey: JWNDXRQCAICFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenyl}ethanone
• Synonyms: 1-{3-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9587705
• LogD (pH = 7.4): 2.6684282
• Log P: 3.6583722
• Molar Refractivity: 102.468 cm^3
• Polarizability: 39.193653 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -5.1
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6