4-benzoyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine

• ChemBase ID: 360048
• Molecular Formular: C25H24N4O
• Molecular Mass: 396.48426
• Monoisotopic Mass: 396.19501141
• SMILES: c12c(cnn1cc(cn2)CN1CCC(C(=O)c2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C25H24N4O/c30-24(21-9-5-2-6-10-21)22-11-13-28(14-12-22)17-19-15-26-25-23(16-27-29(25)18-19)20-7-3-1-4-8-20/h1-10,15-16,18,22H,11-14,17H2
• InChIKey: BCDSYAPRLFYDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine
• IUPAC Traditional name: 4-benzoyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine
• Synonyms: phenyl{1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-4-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.508099
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.203022
• LogD (pH = 7.4): 3.7827184
• Log P: 4.0689445
• Molar Refractivity: 129.6515 cm^3
• Polarizability: 46.72842 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -3.4
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 5