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

• ChemBase ID: 502464
• Molecular Formular: C19H18ClFN4O2
• Molecular Mass: 388.8232232
• Monoisotopic Mass: 388.11023174
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H18ClFN4O2/c1-27-16-4-2-3-13(9-16)7-8-22-19(26)18-12-25(24-23-18)11-14-5-6-15(21)10-17(14)20/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,26)
• InChIKey: STVUEINULQEKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.718563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.807079
• LogD (pH = 7.4): 3.807061
• Log P: 3.8070796
• Molar Refractivity: 112.3861 cm^3
• Polarizability: 37.86337 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.36
• LOG S: -5.51
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6