6-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrimidin-4-ol

• ChemBase ID: 537406
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: n1(nc(cc1C)C)c1cc(c2n(Cc3cc(ncn3)O)ccn2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1nccn1Cc1ncnc(c1)O
• InChI: InChI=1S/C19H18N6O/c1-13-8-14(2)25(23-13)17-5-3-4-15(9-17)19-20-6-7-24(19)11-16-10-18(26)22-12-21-16/h3-10,12H,11H2,1-2H3,(H,21,22,26)
• InChIKey: GEFZLGHJZUPQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-({2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]imidazol-1-yl}methyl)pyrimidin-4-ol
• Synonyms: 6-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrimidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.37

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.323352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1362116
• LogD (pH = 7.4): 2.675072
• Log P: 2.693299
• Molar Refractivity: 110.1631 cm^3
• Polarizability: 38.17958 Å^3
• Polar Surface Area: 81.65 Å^2