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

• ChemBase ID: 437920
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)F)CCc1c[nH]nc1
• InChI: InChI=1S/C16H18FN5O/c1-22(6-5-13-9-18-19-10-13)11-16-20-15(21-23-16)8-12-3-2-4-14(17)7-12/h2-4,7,9-10H,5-6,8,11H2,1H3,(H,18,19)
• InChIKey: IBJCEDQTAXPZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC Traditional name: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• Synonyms: N-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.150312
• LogD (pH = 7.4): 2.5177987
• Log P: 2.6643717
• Molar Refractivity: 87.1615 cm^3
• Polarizability: 31.703926 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.51753

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -2.85
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7