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

• ChemBase ID: 405763
• Molecular Formular: C21H23FN4O3
• Molecular Mass: 398.4307232
• Monoisotopic Mass: 398.17541884
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2nnn(c2)Cc2ccccc2F)C)ccc1OC
• InChI: InChI=1S/C21H23FN4O3/c1-25(11-10-15-8-9-19(28-2)20(12-15)29-3)21(27)18-14-26(24-23-18)13-16-6-4-5-7-17(16)22/h4-9,12,14H,10-11,13H2,1-3H3
• InChIKey: FAHHIRBPKGAZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2690396
• LogD (pH = 7.4): 3.2690396
• Log P: 3.2690396
• Molar Refractivity: 118.9412 cm^3
• Polarizability: 40.31676 Å^3
• Polar Surface Area: 69.48 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 2.06
• LOG S: -3.11
• Polar Surface Area: 69.48 Å^2