N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-5-tert-butyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 661905
• Molecular Formular: C10H17N7O
• Molecular Mass: 251.28828
• Monoisotopic Mass: 251.1494582
• SMILES: n1c([nH]nc1CCNc1oc(nn1)C(C)(C)C)N
• Canonical SMILES: Nc1[nH]nc(n1)CCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C10H17N7O/c1-10(2,3)7-15-17-9(18-7)12-5-4-6-13-8(11)16-14-6/h4-5H2,1-3H3,(H,12,17)(H3,11,13,14,16)
• InChIKey: JXQNFIBRFYWYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-5-tert-butyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-5-tert-butyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-5-tert-butyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.367336
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0282727
• LogD (pH = 7.4): 1.0769991
• Log P: 1.0781188
• Molar Refractivity: 70.6517 cm^3
• Polarizability: 24.231596 Å^3
• Polar Surface Area: 118.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.08
• LOG S: -1.74
• Polar Surface Area: 118.54 Å^2
• Rotatable Bonds: 5