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

• ChemBase ID: 578601
• Molecular Formular: C21H22FN5O4
• Molecular Mass: 427.4288832
• Monoisotopic Mass: 427.16558243
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(OC)ccc1)OC)C(=O)NCc1c(F)cccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCCn1nnc(c1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H22FN5O4/c1-30-18-9-5-7-15(19(18)31-2)20(28)23-10-11-27-13-17(25-26-27)21(29)24-12-14-6-3-4-8-16(14)22/h3-9,13H,10-12H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: AYIAYLXKMFHBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.604515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.908266
• LogD (pH = 7.4): 1.9082425
• Log P: 1.9082664
• Molar Refractivity: 122.741 cm^3
• Polarizability: 41.464775 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.69
• LOG S: -5.33
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 7