3-(4-phenylbenzoyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 340319
• Molecular Formular: C25H22N4O2
• Molecular Mass: 410.46778
• Monoisotopic Mass: 410.17427596
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnn2c1nccc2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H22N4O2/c30-23(20-11-9-19(10-12-20)18-6-2-1-3-7-18)21-8-4-14-28(17-21)25(31)22-16-27-29-15-5-13-26-24(22)29/h1-3,5-7,9-13,15-16,21H,4,8,14,17H2
• InChIKey: CXQBEQWWYRLMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylbenzoyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(4-phenylbenzoyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 4-biphenylyl[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.382915
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.581444
• LogD (pH = 7.4): 3.5814476
• Log P: 3.5814476
• Molar Refractivity: 129.8266 cm^3
• Polarizability: 46.15 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.88
• LOG S: -5.42
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4