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

• ChemBase ID: 442957
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H23N5O/c1-2-16-13-19(24-18(21-16)6-7-20-24)23-10-8-22(9-11-23)14-15-4-3-5-17(25)12-15/h3-7,12-13,25H,2,8-11,14H2,1H3
• InChIKey: PMEVFANOJDGXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.419892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.247358
• LogD (pH = 7.4): 2.7327285
• Log P: 2.9502409
• Molar Refractivity: 109.3175 cm^3
• Polarizability: 37.325813 Å^3
• Polar Surface Area: 56.9 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: 2.15
• LOG S: -1.91
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4