N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase ID: 346155
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C18H20N6O2/c1-24(12-13-6-3-2-4-7-13)17-14(8-5-9-19-17)11-20-16(25)10-15-21-18(26)23-22-15/h2-9H,10-12H2,1H3,(H,20,25)(H2,21,22,23,26)
• InChIKey: DZNDEGHFFPDKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.46952
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9938597
• LogD (pH = 7.4): 1.6263006
• Log P: 1.6828787
• Molar Refractivity: 98.039 cm^3
• Polarizability: 36.620583 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.3
• LOG S: -3.34
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 7