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

• ChemBase ID: 700800
• Molecular Formular: C18H22FN5O
• Molecular Mass: 343.3985832
• Monoisotopic Mass: 343.18083857
• SMILES: n1(nc(cc1C)C)CC(NCc1nc(no1)Cc1c(F)cccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN5O/c1-12-8-14(3)24(22-12)11-13(2)20-10-18-21-17(23-25-18)9-15-6-4-5-7-16(15)19/h4-8,13,20H,9-11H2,1-3H3
• InChIKey: GMLZBVGYNDYGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -3.19
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.707771
• LogD (pH = 7.4): 2.7883675
• Log P: 2.8543372
• Molar Refractivity: 105.9642 cm^3
• Polarizability: 35.215458 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4