1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 483705
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(CC1)c1ncc[nH]1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-24-11-10-22-15(12-13(2)20-22)17(23)21-8-4-14(5-9-21)16-18-6-7-19-16/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,18,19)
• InChIKey: HBIQVZOKCDLQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 34.633507 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43376324
• LogD (pH = 7.4): 0.28935072
• Log P: 0.33459893
• Molar Refractivity: 103.286 cm^3
• Acid pKa: 12.896138

供应商提供(Chembridge)

• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: -0.91
• LOG S: -2.15