N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 523182
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1(C(=O)Nc2c(C(=O)NCc3cc(ccc3)C)cccc2)ncn[nH]1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ccccc1NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C18H17N5O2/c1-12-5-4-6-13(9-12)10-19-17(24)14-7-2-3-8-15(14)22-18(25)16-20-11-21-23-16/h2-9,11H,10H2,1H3,(H,19,24)(H,22,25)(H,20,21,23)
• InChIKey: DOPRWQXLHLCQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-(2-{[(3-methylbenzyl)amino]carbonyl}phenyl)-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.87694
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.874753
• LogD (pH = 7.4): 1.7456065
• Log P: 3.0225508
• Molar Refractivity: 97.5591 cm^3
• Polarizability: 34.921635 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.88
• LOG S: -4.11
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5