3-(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 741159
• Molecular Formular: C17H17FN6O2
• Molecular Mass: 356.3542832
• Monoisotopic Mass: 356.13970203
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C17H17FN6O2/c1-11-16(21-26-20-11)15-7-4-8-24(15)17(25)14-10-23(22-19-14)9-12-5-2-3-6-13(12)18/h2-3,5-6,10,15H,4,7-9H2,1H3
• InChIKey: FAVVIJFEMBGCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• Synonyms: 3-(1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7151619
• LogD (pH = 7.4): 1.715162
• Log P: 1.715162
• Molar Refractivity: 102.986 cm^3
• Polarizability: 33.387825 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.36
• LOG S: -3.34
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4