8-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)quinoline

• ChemBase ID: 568897
• Molecular Formular: C16H16N4
• Molecular Mass: 264.32504
• Monoisotopic Mass: 264.13749653
• SMILES: n1c(c2c3ncccc3ccc2)[nH]nc1C1CCCC1
• Canonical SMILES: C1CCC(C1)c1n[nH]c(n1)c1cccc2c1nccc2
• InChI: InChI=1S/C16H16N4/c1-2-6-12(5-1)15-18-16(20-19-15)13-9-3-7-11-8-4-10-17-14(11)13/h3-4,7-10,12H,1-2,5-6H2,(H,18,19,20)
• InChIKey: NAODFHQEKFLPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)quinoline
• IUPAC Traditional name: 8-(5-cyclopentyl-2H-1,2,4-triazol-3-yl)quinoline
• Synonyms: 8-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5721617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9040751
• LogD (pH = 7.4): 3.6954665
• Log P: 3.9108036
• Molar Refractivity: 89.168 cm^3
• Polarizability: 31.597721 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: 2.31
• LOG S: -3.1
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2