3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 425979
• Molecular Formular: C25H22N4O2
• Molecular Mass: 410.46778
• Monoisotopic Mass: 410.17427596
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C25H22N4O2/c30-23(20-10-9-17-8-7-16-4-1-6-19(20)22(16)17)18-5-2-12-28(15-18)25(31)21-14-27-29-13-3-11-26-24(21)29/h1,3-4,6,9-11,13-14,18H,2,5,7-8,12,15H2
• InChIKey: YGNRAOZULLZFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.30623
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4868124
• LogD (pH = 7.4): 3.4868157
• Log P: 3.486816
• Molar Refractivity: 129.4208 cm^3
• Polarizability: 45.500046 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.62
• LOG S: -5.03
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 3