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

• ChemBase ID: 767610
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: c1(n(nc(n1)CCOC)C1CCN(CC1)C)C(Cn1nccc1)C
• Canonical SMILES: COCCc1nn(c(n1)C(Cn1cccn1)C)C1CCN(CC1)C
• InChI: InChI=1S/C17H28N6O/c1-14(13-22-9-4-8-18-22)17-19-16(7-12-24-3)20-23(17)15-5-10-21(2)11-6-15/h4,8-9,14-15H,5-7,10-13H2,1-3H3
• InChIKey: WFJOKNORJQHCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8713832
• LogD (pH = 7.4): -0.1106751
• Log P: 1.1429254
• Molar Refractivity: 117.4807 cm^3
• Polarizability: 35.93432 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.85
• LOG S: -1.34
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 7