{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(1-methoxypropan-2-yl)amine

• ChemBase ID: 748610
• Molecular Formular: C16H22FN3O
• Molecular Mass: 291.3637832
• Monoisotopic Mass: 291.17469056
• SMILES: n1(nc(c(c1C)CNC(COC)C)C)c1ccc(cc1)F
• Canonical SMILES: COCC(NCc1c(C)nn(c1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H22FN3O/c1-11(10-21-4)18-9-16-12(2)19-20(13(16)3)15-7-5-14(17)6-8-15/h5-8,11,18H,9-10H2,1-4H3
• InChIKey: MCKPFAGODNDEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(1-methoxypropan-2-yl)amine
• IUPAC Traditional name: {[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}(1-methoxypropan-2-yl)amine
• Synonyms: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-methoxypropan-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.61
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.69

JChem

• Molar Refractivity: 83.0876 cm^3
• Polarizability: 31.999542 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44454113
• LogD (pH = 7.4): 1.1704336
• Log P: 2.4606462