1-cyclohexyl-N-[2-(2-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 757132
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCc1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c18-15-9-5-4-6-13(15)10-11-19-17(23)16-12-22(21-20-16)14-7-2-1-3-8-14/h4-6,9,12,14H,1-3,7-8,10-11H2,(H,19,23)
• InChIKey: NIRCUPUPMDDVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-[2-(2-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-[2-(2-fluorophenyl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-cyclohexyl-N-[2-(2-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4355032
• LogD (pH = 7.4): 3.4354851
• Log P: 3.4355035
• Molar Refractivity: 97.5197 cm^3
• Polarizability: 32.31008 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -5.59
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5