1-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 690060
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1(c(ncn1)CCn1c(=O)cccc1)C1CCCCC1
• Canonical SMILES: O=c1ccccn1CCc1ncnn1C1CCCCC1
• InChI: InChI=1S/C15H20N4O/c20-15-8-4-5-10-18(15)11-9-14-16-12-17-19(14)13-6-2-1-3-7-13/h4-5,8,10,12-13H,1-3,6-7,9,11H2
• InChIKey: DCXUOTVUSIJFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8157123
• LogD (pH = 7.4): 1.8158001
• Log P: 1.8158013
• Molar Refractivity: 90.6727 cm^3
• Polarizability: 29.384424 Å^3
• Polar Surface Area: 51.02 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: 1.35
• LOG S: -2.34
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 4