3-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]pyridine

• ChemBase ID: 639437
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: n1(c(ncn1)CCc1cnccc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1ncnc1CCc1cccnc1
• InChI: InChI=1S/C15H20N4/c1-2-6-14(7-3-1)19-15(17-12-18-19)9-8-13-5-4-10-16-11-13/h4-5,10-12,14H,1-3,6-9H2
• InChIKey: PZPZOAVYPFGXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]pyridine
• IUPAC Traditional name: 3-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]pyridine
• Synonyms: 3-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4317412
• LogD (pH = 7.4): 2.6930747
• Log P: 2.6981575
• Molar Refractivity: 86.7564 cm^3
• Polarizability: 28.714142 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -1.61
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4