4-{4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}phenol

• ChemBase ID: 621028
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n12c(nc(cc1N1CCN(c3ccc(cc3)O)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C20H25N5O/c1-14(2)18-13-20(25-19(21-18)12-15(3)22-25)24-10-8-23(9-11-24)16-4-6-17(26)7-5-16/h4-7,12-14,26H,8-11H2,1-3H3
• InChIKey: MPTAGPLGAGOVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}phenol
• IUPAC Traditional name: 4-(4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)phenol
• Synonyms: 4-[4-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.298347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7658641
• LogD (pH = 7.4): 3.790348
• Log P: 3.7912445
• Molar Refractivity: 114.3694 cm^3
• Polarizability: 38.70251 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: 2.91
• LOG S: -4.25
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 3