5-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole

• ChemBase ID: 745420
• Molecular Formular: C17H15F2N5O2
• Molecular Mass: 359.3301064
• Monoisotopic Mass: 359.11938119
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2nn(cc2)C(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H15F2N5O2/c18-17(19)24-10-8-12(21-24)16(25)23-9-4-7-13(23)15-20-14(22-26-15)11-5-2-1-3-6-11/h1-3,5-6,8,10,13,17H,4,7,9H2
• InChIKey: QRJPSSSUWSJVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• Synonyms: 5-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-pyrrolidinyl)-3-phenyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.375888
• LogD (pH = 7.4): 3.3758883
• Log P: 3.3758883
• Molar Refractivity: 110.7232 cm^3
• Polarizability: 33.00659 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -2.47
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4