1-[(2,6-difluorophenyl)methyl]-N-[2-(2,4-dimethoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 420549
• Molecular Formular: C20H20F2N4O3
• Molecular Mass: 402.3946064
• Monoisotopic Mass: 402.15034696
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C20H20F2N4O3/c1-28-14-7-6-13(19(10-14)29-2)8-9-23-20(27)18-12-26(25-24-18)11-15-16(21)4-3-5-17(15)22/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,27)
• InChIKey: DUHRAHHDMBHFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,4-dimethoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,4-dimethoxyphenyl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,6-difluorobenzyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.718273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.188065
• LogD (pH = 7.4): 3.188047
• Log P: 3.1880655
• Molar Refractivity: 114.2609 cm^3
• Polarizability: 38.231194 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.88
• LOG S: -5.18
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6