1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-ol

• ChemBase ID: 349040
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12c(cnn1cc(cn2)CN1CC(O)CCC1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H20N4O/c23-16-7-4-8-21(13-16)11-14-9-19-18-17(10-20-22(18)12-14)15-5-2-1-3-6-15/h1-3,5-6,9-10,12,16,23H,4,7-8,11,13H2
• InChIKey: YYOCFVDSMRRPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-ol
• IUPAC Traditional name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-ol
• Synonyms: 1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31996205
• LogD (pH = 7.4): 1.4238427
• Log P: 2.0170572
• Molar Refractivity: 100.956 cm^3
• Polarizability: 35.82424 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -0.82
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3