1-cyclohexyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 590131
• Molecular Formular: C13H19N5
• Molecular Mass: 245.32346
• Monoisotopic Mass: 245.16404563
• SMILES: n1(c(ncn1)CCn1nccc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1ncnc1CCn1cccn1
• InChI: InChI=1S/C13H19N5/c1-2-5-12(6-3-1)18-13(14-11-16-18)7-10-17-9-4-8-15-17/h4,8-9,11-12H,1-3,5-7,10H2
• InChIKey: ZTBDKEUCRCEYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9756987
• LogD (pH = 7.4): 1.9763607
• Log P: 1.9763691
• Molar Refractivity: 92.6921 cm^3
• Polarizability: 26.424353 Å^3
• Polar Surface Area: 48.53 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: 1.71
• LOG S: -2.45
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4