2-methyl-2-{5-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propane-1,3-diol

• ChemBase ID: 716125
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(n(cnc1c1ccccc1)C(CO)(CO)C)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: OCC(n1cnc(c1c1ccc(cc1C)n1cccn1)c1ccccc1)(CO)C
• InChI: InChI=1S/C23H24N4O2/c1-17-13-19(27-12-6-11-25-27)9-10-20(17)22-21(18-7-4-3-5-8-18)24-16-26(22)23(2,14-28)15-29/h3-13,16,28-29H,14-15H2,1-2H3
• InChIKey: MZCGAIKLBRQJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.322511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9917743
• LogD (pH = 7.4): 3.2336566
• Log P: 3.2381337
• Molar Refractivity: 113.9833 cm^3
• Polarizability: 46.473774 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -4.72
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 6