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

• ChemBase ID: 379622
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2nnn(c2)Cc2cccc3c2cccc3)ccc1OC
• InChI: InChI=1S/C24H24N4O3/c1-30-22-11-10-17(14-23(22)31-2)12-13-25-24(29)21-16-28(27-26-21)15-19-8-5-7-18-6-3-4-9-20(18)19/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,29)
• InChIKey: CUDFOPUKIKSBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7186165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.892138
• LogD (pH = 7.4): 3.89212
• Log P: 3.8921385
• Molar Refractivity: 130.2783 cm^3
• Polarizability: 46.2705 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: 3.42
• LOG S: -5.68
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6