1-cyclohexyl-4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazole

• ChemBase ID: 828992
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCCC1
• InChI: InChI=1S/C13H20N4O/c18-13(16-8-4-5-9-16)12-10-17(15-14-12)11-6-2-1-3-7-11/h10-11H,1-9H2
• InChIKey: FSAPVPURFAFJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-cyclohexyl-4-(pyrrolidine-1-carbonyl)-1,2,3-triazole
• Synonyms: 1-cyclohexyl-4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9091407
• LogD (pH = 7.4): 1.9091408
• Log P: 1.9091408
• Molar Refractivity: 80.3734 cm^3
• Polarizability: 26.00442 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -3.16
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2