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

• ChemBase ID: 581367
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(c(cc1)OC)OC)C(=O)Nc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H23N5O4/c1-29-18-9-8-15(12-19(18)30-2)13-20(27)22-10-11-26-14-17(24-25-26)21(28)23-16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: AFTOQUYZMHJFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0388248
• LogD (pH = 7.4): 2.0388064
• Log P: 2.0388253
• Molar Refractivity: 123.5218 cm^3
• Polarizability: 42.118824 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: 1.22
• LOG S: -4.35
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 7