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

• ChemBase ID: 621167
• Molecular Formular: C25H22N4O2
• Molecular Mass: 410.46778
• Monoisotopic Mass: 410.17427596
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1cc2n(n1)cccn2)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H22N4O2/c30-24(20-10-9-17-8-7-16-4-1-6-19(20)23(16)17)18-5-2-12-28(15-18)25(31)21-14-22-26-11-3-13-29(22)27-21/h1,3-4,6,9-11,13-14,18H,2,5,7-8,12,15H2
• InChIKey: OOWWRLDCRDKVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.305552
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.872666
• LogD (pH = 7.4): 3.8726661
• Log P: 3.8726661
• Molar Refractivity: 129.0488 cm^3
• Polarizability: 45.500023 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: -5.12
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 3