4-[3-(ethoxymethyl)-5-[4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase ID: 458992
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(nc(n1)COCC)c1ccc(n2nccc2)cc1)C1CCN(CC1)C
• Canonical SMILES: CCOCc1nn(c(n1)c1ccc(cc1)n1cccn1)C1CCN(CC1)C
• InChI: InChI=1S/C20H26N6O/c1-3-27-15-19-22-20(26(23-19)18-9-13-24(2)14-10-18)16-5-7-17(8-6-16)25-12-4-11-21-25/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3
• InChIKey: IBHHPJQYIUJNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(ethoxymethyl)-5-[4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC Traditional name: 4-[3-(ethoxymethyl)-5-[4-(pyrazol-1-yl)phenyl]-1,2,4-triazol-1-yl]-1-methylpiperidine
• Synonyms: 4-{3-(ethoxymethyl)-5-[4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8354007
• LogD (pH = 7.4): 0.8483895
• Log P: 2.385179
• Molar Refractivity: 128.8763 cm^3
• Polarizability: 41.581505 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -3.17
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 6