4-{3-[2-(2-methoxyphenyl)-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 848605
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c2c(OC)cccc2)n(ccn1)CCCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccccc1c1nccn1CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N4O/c1-13-15(14(2)21-20-13)8-6-11-22-12-10-19-18(22)16-7-4-5-9-17(16)23-3/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,20,21)
• InChIKey: SHDIZDCDBOKCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(2-methoxyphenyl)-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-{3-[2-(2-methoxyphenyl)imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole
• Synonyms: 4-{3-[2-(2-methoxyphenyl)-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.407288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5946531
• LogD (pH = 7.4): 3.0270603
• Log P: 3.0383694
• Molar Refractivity: 102.8715 cm^3
• Polarizability: 35.225163 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: 2.87
• LOG S: -3.92
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6