2-(dimethylamino)-2-(2-methylphenyl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase ID: 727081
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c(n[nH]c1CNC(=O)C(c1c(C)cccc1)N(C)C)c1ccncc1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1[nH]nc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H22N6O/c1-13-6-4-5-7-15(13)17(25(2)3)19(26)21-12-16-22-18(24-23-16)14-8-10-20-11-9-14/h4-11,17H,12H2,1-3H3,(H,21,26)(H,22,23,24)
• InChIKey: ZTZWHTZOJUKKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• Synonyms: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9214272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3220412
• LogD (pH = 7.4): 1.7733359
• Log P: 1.7147255
• Molar Refractivity: 112.246 cm^3
• Polarizability: 38.929413 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.66
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6