N-(2,6-dimethylphenyl)-2-[2-(1H-1,2,4-triazol-1-yl)propanamido]benzamide

• ChemBase ID: 584054
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: C(=O)(Nc1c(cccc1C)C)c1c(NC(=O)C(n2ncnc2)C)cccc1
• Canonical SMILES: O=C(C(n1cncn1)C)Nc1ccccc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C20H21N5O2/c1-13-7-6-8-14(2)18(13)24-20(27)16-9-4-5-10-17(16)23-19(26)15(3)25-12-21-11-22-25/h4-12,15H,1-3H3,(H,23,26)(H,24,27)
• InChIKey: RYWLIQWVFJFIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-2-[2-(1H-1,2,4-triazol-1-yl)propanamido]benzamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-2-[2-(1,2,4-triazol-1-yl)propanamido]benzamide
• Synonyms: N-(2,6-dimethylphenyl)-2-{[2-(1H-1,2,4-triazol-1-yl)propanoyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.839745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3141716
• LogD (pH = 7.4): 3.3143458
• Log P: 3.3143632
• Molar Refractivity: 118.6072 cm^3
• Polarizability: 38.712208 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: 1.81
• LOG S: -3.4
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5