{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 580945
• Molecular Formular: C16H16F2N4O
• Molecular Mass: 318.3212464
• Monoisotopic Mass: 318.12921759
• SMILES: n1(c(c(cn1)C(NCc1nocc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1nocc1)C
• InChI: InChI=1S/C16H16F2N4O/c1-10(19-8-13-5-6-23-21-13)14-9-20-22(11(14)2)16-4-3-12(17)7-15(16)18/h3-7,9-10,19H,8H2,1-2H3
• InChIKey: QDRXQBWHMBMHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(1,2-oxazol-3-ylmethyl)amine
• IUPAC Traditional name: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}(1,2-oxazol-3-ylmethyl)amine
• Synonyms: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Polarizability: 31.167091 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2154212
• LogD (pH = 7.4): 2.5532355
• Log P: 2.6894438
• Molar Refractivity: 83.2014 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.98