N-(4-methylphenyl)-3-{[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propanamide

• ChemBase ID: 373222
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1(cnnc1)c1ccc(C(=O)NCCC(=O)Nc2ccc(cc2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H19N5O2/c1-14-2-6-16(7-3-14)23-18(25)10-11-20-19(26)15-4-8-17(9-5-15)24-12-21-22-13-24/h2-9,12-13H,10-11H2,1H3,(H,20,26)(H,23,25)
• InChIKey: VLURGQHHCAKFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-3-{[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propanamide
• IUPAC Traditional name: N-(4-methylphenyl)-3-{[4-(1,2,4-triazol-4-yl)phenyl]formamido}propanamide
• Synonyms: N-{3-[(4-methylphenyl)amino]-3-oxopropyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5128582
• LogD (pH = 7.4): 1.5129926
• Log P: 1.5129943
• Molar Refractivity: 112.3002 cm^3
• Polarizability: 37.446136 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.93
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6