3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase ID: 686440
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: n1c(n[nH]c1C1CCC1)c1cnccc1
• Canonical SMILES: C1CC(C1)c1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C11H12N4/c1-3-8(4-1)10-13-11(15-14-10)9-5-2-6-12-7-9/h2,5-8H,1,3-4H2,(H,13,14,15)
• InChIKey: LHQJANAVZQLWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC Traditional name: 3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine
• Synonyms: 3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.428807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0956304
• LogD (pH = 7.4): 2.0985625
• Log P: 2.1025813
• Molar Refractivity: 68.6146 cm^3
• Polarizability: 22.190195 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.13
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2