4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 468546
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: n1(C2CN(C2)Cc2c3c(non3)ccc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C15H17N5O/c1-10-6-11(2)20(16-10)13-8-19(9-13)7-12-4-3-5-14-15(12)18-21-17-14/h3-6,13H,7-9H2,1-2H3
• InChIKey: BBCXZTXDQHEFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40841827
• LogD (pH = 7.4): 1.6191026
• Log P: 1.7134198
• Molar Refractivity: 91.1123 cm^3
• Polarizability: 30.975937 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -1.9
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 3