1-[(2-fluorophenyl)methyl]-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 483393
• Molecular Formular: C23H21FN4O2
• Molecular Mass: 404.4368432
• Monoisotopic Mass: 404.16485415
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H21FN4O2/c1-15(16-7-8-18-12-20(30-2)10-9-17(18)11-16)25-23(29)22-14-28(27-26-22)13-19-5-3-4-6-21(19)24/h3-12,14-15H,13H2,1-2H3,(H,25,29)
• InChIKey: SYPCRYJMBZEZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-[1-(6-methoxy-2-naphthyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.80442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.320425
• LogD (pH = 7.4): 4.3204103
• Log P: 4.3204255
• Molar Refractivity: 123.6953 cm^3
• Polarizability: 43.39627 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -6.13
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5