3-cyclobutyl-4-(naphthalen-1-yl)-4H-1,2,4-triazole

• ChemBase ID: 532715
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: n1(c(nnc1)C1CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: C1CC(C1)c1nncn1c1cccc2c1cccc2
• InChI: InChI=1S/C16H15N3/c1-2-9-14-12(5-1)6-4-10-15(14)19-11-17-18-16(19)13-7-3-8-13/h1-2,4-6,9-11,13H,3,7-8H2
• InChIKey: IJQYTPPOTMXYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-4-(naphthalen-1-yl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclobutyl-4-(naphthalen-1-yl)-1,2,4-triazole
• Synonyms: 3-cyclobutyl-4-(1-naphthyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.112489
• LogD (pH = 7.4): 3.1128602
• Log P: 3.112865
• Molar Refractivity: 87.1137 cm^3
• Polarizability: 30.690401 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.74
• LOG S: -4.21
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2