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

• ChemBase ID: 835105
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: n1c(onc1C)C(NCc1c(n[nH]c1)c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1onc(n1)C)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN5O/c1-3-14(16-20-10(2)22-23-16)18-8-12-9-19-21-15(12)11-4-6-13(17)7-5-11/h4-7,9,14,18H,3,8H2,1-2H3,(H,19,21)
• InChIKey: ZRCFNLLIFHVYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9722906
• LogD (pH = 7.4): 3.151053
• Log P: 3.2377713
• Molar Refractivity: 86.172 cm^3
• Polarizability: 33.091923 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -1.52
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6