2-[2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)ethyl]pyridine

• ChemBase ID: 399299
• Molecular Formular: C22H18N6
• Molecular Mass: 366.41852
• Monoisotopic Mass: 366.15929461
• SMILES: c1(c2n(nc1)cccn2)c1c(ncn1CCc1ncccc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)CCn1cnc(c1c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C22H18N6/c1-2-7-17(8-3-1)20-21(19-15-26-28-13-6-12-24-22(19)28)27(16-25-20)14-10-18-9-4-5-11-23-18/h1-9,11-13,15-16H,10,14H2
• InChIKey: GIFVOGZKYWWJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)ethyl]pyridine
• IUPAC Traditional name: 2-[2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazol-1-yl)ethyl]pyridine
• Synonyms: 3-[4-phenyl-1-(2-pyridin-2-ylethyl)-1H-imidazol-5-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.860689
• LogD (pH = 7.4): 3.178452
• Log P: 3.1837661
• Molar Refractivity: 118.0359 cm^3
• Polarizability: 43.404514 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -3.15
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5