N-[(3-methylphenyl)methyl]-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamido]benzamide

• ChemBase ID: 770602
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)Nc1c(C(=O)NCc2cc(ccc2)C)cccc1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ccccc1NC(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H19N5O3/c1-12-5-4-6-13(9-12)11-20-18(26)14-7-2-3-8-15(14)21-17(25)10-16-22-19(27)24-23-16/h2-9H,10-11H2,1H3,(H,20,26)(H,21,25)(H2,22,23,24,27)
• InChIKey: JYCRIZOMCDOIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamido]benzamide
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamido]benzamide
• Synonyms: N-(3-methylbenzyl)-2-{[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.467079
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.7284498
• LogD (pH = 7.4): 2.6959662
• Log P: 2.7288828
• Molar Refractivity: 101.4159 cm^3
• Polarizability: 37.299797 Å^3
• Polar Surface Area: 111.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.68
• LOG S: -3.3
• Polar Surface Area: 119.74 Å^2
• Rotatable Bonds: 6