2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,3-diol

• ChemBase ID: 468606
• Molecular Formular: C14H18FN3O2
• Molecular Mass: 279.3100232
• Monoisotopic Mass: 279.13830505
• SMILES: n1(ncc(c1)CN(C(CO)CO)C)c1ccc(cc1)F
• Canonical SMILES: OCC(N(Cc1cnn(c1)c1ccc(cc1)F)C)CO
• InChI: InChI=1S/C14H18FN3O2/c1-17(14(9-19)10-20)7-11-6-16-18(8-11)13-4-2-12(15)3-5-13/h2-6,8,14,19-20H,7,9-10H2,1H3
• InChIKey: AZQSVHQVXQTUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,3-diol
• IUPAC Traditional name: 2-({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)propane-1,3-diol
• Synonyms: 2-[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2976114
• LogD (pH = 7.4): 0.3884254
• Log P: 0.8227261
• Molar Refractivity: 75.4336 cm^3
• Polarizability: 29.041344 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -1.75
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 6