3-({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase ID: 563705
• Molecular Formular: C14H18FN3O2
• Molecular Mass: 279.3100232
• Monoisotopic Mass: 279.13830505
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1cn[nH]c1c1ccc(cc1)F)C)O
• InChI: InChI=1S/C14H18FN3O2/c1-18(8-13(20)9-19)7-11-6-16-17-14(11)10-2-4-12(15)5-3-10/h2-6,13,19-20H,7-9H2,1H3,(H,16,17)
• InChIKey: MQOQIOOUKCWGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC Traditional name: 3-({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• Synonyms: 3-[{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.592727
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9400175
• LogD (pH = 7.4): -0.16869232
• Log P: 0.60831803
• Molar Refractivity: 75.773 cm^3
• Polarizability: 29.698147 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.44
• LOG S: -1.46
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 6