N'-(4-methylphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanediamide

• ChemBase ID: 492108
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1(ncnc1)c1c(CNC(=O)CC(=O)Nc2ccc(cc2)C)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C19H19N5O2/c1-14-6-8-16(9-7-14)23-19(26)10-18(25)21-11-15-4-2-3-5-17(15)24-13-20-12-22-24/h2-9,12-13H,10-11H2,1H3,(H,21,25)(H,23,26)
• InChIKey: MSLLXFNQRKTDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.58

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.200931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1570141
• LogD (pH = 7.4): 2.1571095
• Log P: 2.1571114
• Molar Refractivity: 101.1736 cm^3
• Polarizability: 37.64832 Å^3
• Polar Surface Area: 88.91 Å^2