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

• ChemBase ID: 367405
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(nnn(c1)CCNC(=O)Cc1c(OC)cccc1)C(=O)Nc1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-28-18-10-6-5-7-15(18)13-19(26)21-11-12-25-14-17(23-24-25)20(27)22-16-8-3-2-4-9-16/h2-10,14H,11-13H2,1H3,(H,21,26)(H,22,27)
• InChIKey: KCWHSLNNSPWCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.74359
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1964962
• LogD (pH = 7.4): 2.196478
• Log P: 2.1964965
• Molar Refractivity: 117.0586 cm^3
• Polarizability: 39.582294 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.48
• LOG S: -4.51
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7