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

• ChemBase ID: 622850
• Molecular Formular: C14H22N6O
• Molecular Mass: 290.36408
• Monoisotopic Mass: 290.18550935
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2ncc[nH]2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C14H22N6O/c1-2-20-13(17-18-14(20)21)9-11-3-7-19(8-4-11)10-12-15-5-6-16-12/h5-6,11H,2-4,7-10H2,1H3,(H,15,16)(H,18,21)
• InChIKey: ZSWBJIWEOLRGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.514538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2765452
• LogD (pH = 7.4): 0.12412408
• Log P: 0.37502247
• Molar Refractivity: 80.0067 cm^3
• Polarizability: 30.56003 Å^3
• Polar Surface Area: 76.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.83
• LOG S: -1.92
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 5