3-(4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)phenol

• ChemBase ID: 688573
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-19-8-4-7-18(15-19)25-11-13-26(14-12-25)22-16-20(17-5-2-1-3-6-17)24-21-9-10-23-27(21)22/h1-10,15-16,28H,11-14H2
• InChIKey: DPTPEXJIDVLUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)phenol
• IUPAC Traditional name: 3-(4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)phenol
• Synonyms: 3-[4-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3176937
• LogD (pH = 7.4): 4.3162107
• Log P: 4.3180575
• Molar Refractivity: 120.7492 cm^3
• Polarizability: 42.46893 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.46
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 3