N-(2,3-dimethylphenyl)-N'-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}ethanediamide

• ChemBase ID: 742234
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1(ncnc1)c1c(CNC(=O)C(=O)Nc2c(c(ccc2)C)C)cccc1
• Canonical SMILES: O=C(C(=O)Nc1cccc(c1C)C)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C19H19N5O2/c1-13-6-5-8-16(14(13)2)23-19(26)18(25)21-10-15-7-3-4-9-17(15)24-12-20-11-22-24/h3-9,11-12H,10H2,1-2H3,(H,21,25)(H,23,26)
• InChIKey: GQSOXRZTMALQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-N'-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}ethanediamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-N'-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}ethanediamide
• Synonyms: N-(2,3-dimethylphenyl)-N'-[2-(1H-1,2,4-triazol-1-yl)benzyl]ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.305063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7378006
• LogD (pH = 7.4): 2.7378466
• Log P: 2.7378986
• Molar Refractivity: 101.6656 cm^3
• Polarizability: 37.571472 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -3.68
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5