4-{3-[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]propyl}morpholine

• ChemBase ID: 529812
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: c1(c2n(nc1)cccn2)c1cc(c2nn(cc2)CCCN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)CCCn1ccc(n1)c1cccc(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C22H24N6O/c1-4-18(20-17-24-28-10-2-7-23-22(20)28)16-19(5-1)21-6-11-27(25-21)9-3-8-26-12-14-29-15-13-26/h1-2,4-7,10-11,16-17H,3,8-9,12-15H2
• InChIKey: VDICBSBCJZRGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]propyl}morpholine
• IUPAC Traditional name: 4-{3-[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)pyrazol-1-yl]propyl}morpholine
• Synonyms: 3-(3-{1-[3-(4-morpholinyl)propyl]-1H-pyrazol-3-yl}phenyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.58717227
• LogD (pH = 7.4): 2.2418756
• Log P: 2.6212375
• Molar Refractivity: 134.5364 cm^3
• Polarizability: 45.436832 Å^3
• Polar Surface Area: 60.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.46
• LOG S: -3.98
• Polar Surface Area: 60.48 Å^2
• Rotatable Bonds: 6