1-cyclohexyl-N-[(3,4-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 761020
• Molecular Formular: C16H18F2N4O
• Molecular Mass: 320.3371264
• Monoisotopic Mass: 320.14486766
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H18F2N4O/c17-13-7-6-11(8-14(13)18)9-19-16(23)15-10-22(21-20-15)12-4-2-1-3-5-12/h6-8,10,12H,1-5,9H2,(H,19,23)
• InChIKey: FUWFWJUILVYLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.677253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2895439
• LogD (pH = 7.4): 3.2895238
• Log P: 3.2895443
• Molar Refractivity: 92.9811 cm^3
• Polarizability: 30.225325 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -5.54
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4