3-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase ID: 530777
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(n(cnc1c1ccccc1)C(Cc1[nH]nc(c1)C)C)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1c(ncn1C(Cc1[nH]nc(c1)C)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-15-11-19(25-24-15)12-16(2)26-14-23-21(17-7-4-3-5-8-17)22(26)18-9-6-10-20(27)13-18/h3-11,13-14,16,27H,12H2,1-2H3,(H,24,25)
• InChIKey: QZXJTYHWAKGQSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC Traditional name: 3-{3-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-5-phenylimidazol-4-yl}phenol
• Synonyms: 3-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.67721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.704523
• LogD (pH = 7.4): 3.9255056
• Log P: 3.931752
• Molar Refractivity: 107.7215 cm^3
• Polarizability: 43.257233 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.66
• LOG S: -4.36
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5