3-{1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 574894
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c(nccn2)N(C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1nccnc1N(C)C
• InChI: InChI=1S/C15H23N7O/c1-4-22-12(18-19-15(22)23)11-5-9-21(10-6-11)14-13(20(2)3)16-7-8-17-14/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,23)
• InChIKey: DGQCGUYUVPYCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2593863
• LogD (pH = 7.4): 1.2596663
• Log P: 1.2599857
• Molar Refractivity: 89.7775 cm^3
• Polarizability: 32.72813 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -2.91
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4