3-(2-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}ethyl)pyridine

• ChemBase ID: 839061
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(c2n(ccn2)CCc2cnccc2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1CCc1cccnc1)C
• InChI: InChI=1S/C17H21N5/c1-13(2)10-15-11-16(21-20-15)17-19-7-9-22(17)8-5-14-4-3-6-18-12-14/h3-4,6-7,9,11-13H,5,8,10H2,1-2H3,(H,20,21)
• InChIKey: WXVUELFPVWOOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}ethyl)pyridine
• IUPAC Traditional name: 3-(2-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]imidazol-1-yl}ethyl)pyridine
• Synonyms: 3-{2-[2-(5-isobutyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6840177
• LogD (pH = 7.4): 3.0361633
• Log P: 3.0423899
• Molar Refractivity: 98.3605 cm^3
• Polarizability: 33.74151 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -1.74
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6