{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(morpholin-4-yl)ethyl]amine

• ChemBase ID: 437387
• Molecular Formular: C22H24ClFN4O
• Molecular Mass: 414.9035632
• Monoisotopic Mass: 414.16226731
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCN1CCOCC1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCN1CCOCC1
• InChI: InChI=1S/C22H24ClFN4O/c23-21-4-2-1-3-20(21)22-17(15-25-9-10-27-11-13-29-14-12-27)16-28(26-22)19-7-5-18(24)6-8-19/h1-8,16,25H,9-15H2
• InChIKey: OSHHGLCSLPLCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(morpholin-4-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[2-(morpholin-4-yl)ethyl]amine
• Synonyms: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4-morpholinyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0418167
• LogD (pH = 7.4): 2.4128282
• Log P: 4.1973796
• Molar Refractivity: 114.5467 cm^3
• Polarizability: 45.784935 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.55
• LOG S: -3.88
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 7