5-tert-butyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 439289
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: o1c(nnc1NCc1n[nH]c2c1CCC2)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)NCc1n[nH]c2c1CCC2)(C)C
• InChI: InChI=1S/C13H19N5O/c1-13(2,3)11-17-18-12(19-11)14-7-10-8-5-4-6-9(8)15-16-10/h4-7H2,1-3H3,(H,14,18)(H,15,16)
• InChIKey: BRUYJEVRTFPJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.650329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9160807
• LogD (pH = 7.4): 1.9139093
• Log P: 1.916223
• Molar Refractivity: 75.4843 cm^3
• Polarizability: 26.779926 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -2.85
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 4