4-phenyl-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole

• ChemBase ID: 364130
• Molecular Formular: C22H21N7
• Molecular Mass: 383.44904
• Monoisotopic Mass: 383.18584371
• SMILES: c1(c2n(cnc2c2ccccc2)C(CCn2nccc2)C)c2n(nc1)cccn2
• Canonical SMILES: CC(n1cnc(c1c1cnn2c1nccc2)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C22H21N7/c1-17(9-14-27-12-6-11-25-27)28-16-24-20(18-7-3-2-4-8-18)21(28)19-15-26-29-13-5-10-23-22(19)29/h2-8,10-13,15-17H,9,14H2,1H3
• InChIKey: GFGRNAFSVJWXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• IUPAC Traditional name: 4-phenyl-1-[4-(pyrazol-1-yl)butan-2-yl]-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazole
• Synonyms: 3-{1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9835556
• LogD (pH = 7.4): 3.0634546
• Log P: 3.0645964
• Molar Refractivity: 133.6796 cm^3
• Polarizability: 44.760403 Å^3
• Polar Surface Area: 65.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -4.64
• Polar Surface Area: 65.83 Å^2
• Rotatable Bonds: 6