3-(1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)pyridine

• ChemBase ID: 591968
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnccc1)Cc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)Cn1cnc(c1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-26-13-18-10-17(23-24-18)12-25-14-22-19(15-6-3-2-4-7-15)20(25)16-8-5-9-21-11-16/h2-11,14H,12-13H2,1H3,(H,23,24)
• InChIKey: OGGYFQCBYYYGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.27
• Polar Surface Area: 68.62 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.092268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1730793
• LogD (pH = 7.4): 2.3638823
• Log P: 2.3669884
• Molar Refractivity: 100.7529 cm^3
• Polarizability: 40.72767 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6