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

• ChemBase ID: 667918
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2cc(n3nccc3)ccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N6O/c1-3-25-19(22-23(2)20(25)27)17-8-12-24(13-9-17)15-16-6-4-7-18(14-16)26-11-5-10-21-26/h4-7,10-11,14,17H,3,8-9,12-13,15H2,1-2H3
• InChIKey: MPSGMUFDJPJRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.65604776
• LogD (pH = 7.4): 0.9408084
• Log P: 2.5412192
• Molar Refractivity: 106.4082 cm^3
• Polarizability: 40.798725 Å^3
• Polar Surface Area: 56.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.44
• LOG S: -2.25
• Polar Surface Area: 60.88 Å^2
• Rotatable Bonds: 5