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

• ChemBase ID: 864745
• Molecular Formular: C22H21N7
• Molecular Mass: 383.44904
• Monoisotopic Mass: 383.18584371
• SMILES: c1(c2n(cnc2c2ccccc2)C(Cc2[nH]nc(c2)C)C)c2n(nc1)cccn2
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1cnc(c1c1cnn2c1nccc2)c1ccccc1)C
• InChI: InChI=1S/C22H21N7/c1-15-11-18(27-26-15)12-16(2)28-14-24-20(17-7-4-3-5-8-17)21(28)19-13-25-29-10-6-9-23-22(19)29/h3-11,13-14,16H,12H2,1-2H3,(H,26,27)
• InChIKey: JKVHJYOJWUFDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8314455
• LogD (pH = 7.4): 2.9138708
• Log P: 2.915044
• Molar Refractivity: 123.4562 cm^3
• Polarizability: 44.677944 Å^3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.52
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 5