4-benzyl-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 534925
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(cnc2C)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-14-12-21-15(2)18(22-14)25-10-8-17(9-11-25)19-23-24-20(27)26(19)13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3,(H,24,27)
• InChIKey: YEIDNPNWDPCLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-[1-(3,6-dimethyl-2-pyrazinyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1872916
• LogD (pH = 7.4): 2.1875627
• Log P: 2.1878898
• Molar Refractivity: 104.0824 cm^3
• Polarizability: 39.14877 Å^3
• Polar Surface Area: 73.72 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: 1.46
• LOG S: -3.1
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4