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

• ChemBase ID: 499192
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12c(cnn1cc(cn2)CN1CC(CC1)CO)c1ccccc1
• Canonical SMILES: OCC1CCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H20N4O/c23-13-14-6-7-21(10-14)11-15-8-19-18-17(9-20-22(18)12-15)16-4-2-1-3-5-16/h1-5,8-9,12,14,23H,6-7,10-11,13H2
• InChIKey: QFQSHOZWOBDELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.429253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1028868
• LogD (pH = 7.4): 0.6687292
• Log P: 1.6172432
• Molar Refractivity: 101.295 cm^3
• Polarizability: 35.82424 Å^3
• Polar Surface Area: 53.66 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: 0.06
• LOG S: -0.49
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 4