N'-(2-methylphenyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanediamide

• ChemBase ID: 423389
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1c(n[nH]c1CCNC(=O)CC(=O)Nc1c(C)cccc1)c1cnccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-13-5-2-3-7-15(13)22-18(27)11-17(26)21-10-8-16-23-19(25-24-16)14-6-4-9-20-12-14/h2-7,9,12H,8,10-11H2,1H3,(H,21,26)(H,22,27)(H,23,24,25)
• InChIKey: GVZYRFQPJZHYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-methylphenyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanediamide
• IUPAC Traditional name: N'-(2-methylphenyl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}propanediamide
• Synonyms: N-(2-methylphenyl)-N'-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.985353
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9400114
• LogD (pH = 7.4): 1.8509673
• Log P: 1.948201
• Molar Refractivity: 113.7799 cm^3
• Polarizability: 38.613052 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.23
• LOG S: -3.37
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7