1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(oxolan-3-yl)-1H-imidazole

• ChemBase ID: 520276
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: n1(c(ncc1)C1COCC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)Cn1ccnc1C1COCC1
• InChI: InChI=1S/C13H18N4O/c1-2-17-9-11(7-15-17)8-16-5-4-14-13(16)12-3-6-18-10-12/h4-5,7,9,12H,2-3,6,8,10H2,1H3
• InChIKey: WMMWYYHXJANZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(oxolan-3-yl)-1H-imidazole
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-2-(oxolan-3-yl)imidazole
• Synonyms: 1-ethyl-4-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.038167354
• LogD (pH = 7.4): 0.76090515
• Log P: 0.8430023
• Molar Refractivity: 80.6105 cm^3
• Polarizability: 26.16671 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.1
• LOG S: -2.22
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 4