N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-cyclobutyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 828471
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: o1c(nnc1NCc1cn(nc1)Cc1ccccc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-2-5-13(6-3-1)11-22-12-14(10-19-22)9-18-17-21-20-16(23-17)15-7-4-8-15/h1-3,5-6,10,12,15H,4,7-9,11H2,(H,18,21)
• InChIKey: KMAHLDBTKPKWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-cyclobutyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-5-cyclobutyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-cyclobutyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.550924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3358777
• LogD (pH = 7.4): 2.3356574
• Log P: 2.3359497
• Molar Refractivity: 101.2202 cm^3
• Polarizability: 32.735107 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.8
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 6