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

• ChemBase ID: 853545
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C18H30N6O/c1-5-24-17(21-22(4)18(24)25)14-6-8-23(9-7-14)12-16-11-15(19-20-16)10-13(2)3/h11,13-14H,5-10,12H2,1-4H3,(H,19,20)
• InChIKey: NTOKBIPTFWFQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31442913
• LogD (pH = 7.4): 1.9470831
• Log P: 2.294728
• Molar Refractivity: 100.035 cm^3
• Polarizability: 37.82448 Å^3
• Polar Surface Area: 67.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -2.16
• Polar Surface Area: 71.74 Å^2
• Rotatable Bonds: 6