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

• ChemBase ID: 831354
• Molecular Formular: C21H22F2N4O3
• Molecular Mass: 416.4211864
• Monoisotopic Mass: 416.16599702
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2nnn(c2)Cc2c(F)cccc2F)C)ccc1OC
• InChI: InChI=1S/C21H22F2N4O3/c1-26(10-9-14-7-8-19(29-2)20(11-14)30-3)21(28)18-13-27(25-24-18)12-15-16(22)5-4-6-17(15)23/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: IJJGASRJSQACFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4117415
• LogD (pH = 7.4): 3.4117415
• Log P: 3.4117415
• Molar Refractivity: 119.1576 cm^3
• Polarizability: 40.057114 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.2
• LOG S: -3.25
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6