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

• ChemBase ID: 488113
• Molecular Formular: C18H16ClFN4O
• Molecular Mass: 358.7972432
• Monoisotopic Mass: 358.09966705
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(NC(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C18H16ClFN4O/c1-12(13-6-8-15(19)9-7-13)21-18(25)17-11-24(23-22-17)10-14-4-2-3-5-16(14)20/h2-9,11-12H,10H2,1H3,(H,21,25)
• InChIKey: SWCAQAAMCBWHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.806078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0926642
• LogD (pH = 7.4): 4.0926495
• Log P: 4.0926647
• Molar Refractivity: 105.5867 cm^3
• Polarizability: 35.306843 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: 3.62
• LOG S: -5.8
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5