1-{2-[(2,3-dimethoxyphenyl)formamido]ethyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 467469
• Molecular Formular: C20H21N5O4
• Molecular Mass: 395.41184
• Monoisotopic Mass: 395.15935418
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(OC)ccc1)OC)C(=O)Nc1ccccc1
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H21N5O4/c1-28-17-10-6-9-15(18(17)29-2)19(26)21-11-12-25-13-16(23-24-25)20(27)22-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: JNJBDSLBBQJANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,3-dimethoxyphenyl)formamido]ethyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[(2,3-dimethoxyphenyl)formamido]ethyl}-N-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(2,3-dimethoxybenzoyl)amino]ethyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.740111
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0586596
• LogD (pH = 7.4): 2.058641
• Log P: 2.0586598
• Molar Refractivity: 119.4704 cm^3
• Polarizability: 40.077957 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.37
• LOG S: -4.67
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 6