N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(morpholin-4-yl)benzamide

• ChemBase ID: 317735
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: n1(c(c(cn1)C(NC(=O)c1ccc(N2CCOCC2)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1ccc(cc1)N1CCOCC1)C
• InChI: InChI=1S/C23H25FN4O2/c1-16(22-15-25-28(17(22)2)21-5-3-4-19(24)14-21)26-23(29)18-6-8-20(9-7-18)27-10-12-30-13-11-27/h3-9,14-16H,10-13H2,1-2H3,(H,26,29)
• InChIKey: SERNPSIGSOTVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-4-(morpholin-4-yl)benzamide
• Synonyms: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(4-morpholinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.658081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5061402
• LogD (pH = 7.4): 3.5062342
• Log P: 3.5062356
• Molar Refractivity: 116.2954 cm^3
• Polarizability: 43.3997 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -6.32
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5