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

• ChemBase ID: 789926
• Molecular Formular: C21H23N5O5
• Molecular Mass: 425.43782
• Monoisotopic Mass: 425.16991886
• SMILES: c1(nnn(c1)CCNC(=O)c1c(cc(cc1)OC)OC)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C21H23N5O5/c1-29-14-8-9-15(19(12-14)31-3)20(27)22-10-11-26-13-17(24-25-26)21(28)23-16-6-4-5-7-18(16)30-2/h4-9,12-13H,10-11H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: GRHKJVYSJBGAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.260666
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9009877
• LogD (pH = 7.4): 1.9009317
• Log P: 1.9009886
• Molar Refractivity: 125.9336 cm^3
• Polarizability: 42.61959 Å^3
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.06
• LOG S: -4.44
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 6