5-cyclobutyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 386565
• Molecular Formular: C10H15N7OS
• Molecular Mass: 281.3374
• Monoisotopic Mass: 281.10587914
• SMILES: c1(n(nnn1)C)SCCNc1oc(nn1)C1CCC1
• Canonical SMILES: Cn1nnnc1SCCNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C10H15N7OS/c1-17-10(14-15-16-17)19-6-5-11-9-13-12-8(18-9)7-3-2-4-7/h7H,2-6H2,1H3,(H,11,13)
• InChIKey: BBSMWUZSCHMZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclobutyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclobutyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613971
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6931013
• LogD (pH = 7.4): 0.69308645
• Log P: 0.6931118
• Molar Refractivity: 87.0926 cm^3
• Polarizability: 26.458445 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -1.92
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6