2-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxypropyl)-1H-imidazole

• ChemBase ID: 785673
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(c2n(ccn2)CCCOC)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: COCCCn1ccnc1c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C14H22N4O/c1-14(2,3)12-10-11(16-17-12)13-15-6-8-18(13)7-5-9-19-4/h6,8,10H,5,7,9H2,1-4H3,(H,16,17)
• InChIKey: MKWWQKQDUFRMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxypropyl)-1H-imidazole
• IUPAC Traditional name: 2-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxypropyl)imidazole
• Synonyms: 5-tert-butyl-3-[1-(3-methoxypropyl)-1H-imidazol-2-yl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.534322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1615765
• LogD (pH = 7.4): 2.2696872
• Log P: 2.271298
• Molar Refractivity: 86.7788 cm^3
• Polarizability: 29.488934 Å^3
• Polar Surface Area: 55.73 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: 1.31
• LOG S: -2.23
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6