N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 479213
• Molecular Formular: C14H12F3N5O2
• Molecular Mass: 339.2725896
• Monoisotopic Mass: 339.09430931
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(F)(F)F)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C14H12F3N5O2/c1-21(7-8-3-4-9-10(5-8)20-24-19-9)13(23)11-6-12(14(15,16)17)18-22(11)2/h3-6H,7H2,1-2H3
• InChIKey: ICHOMDIJIUXCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9572939
• LogD (pH = 7.4): 1.957294
• Log P: 1.957294
• Molar Refractivity: 90.0018 cm^3
• Polarizability: 28.921984 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: 0.89
• LOG S: -2.43
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4