6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 700798
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: n12c(=O)c(C(=O)N3C(c4ccc(cc4)F)CCCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C19H19FN4O2/c1-12-10-17-21-11-15(19(26)24(17)22-12)18(25)23-9-3-2-4-16(23)13-5-7-14(20)8-6-13/h5-8,10-11,16,21H,2-4,9H2,1H3
• InChIKey: QTZYBKLVCVEMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.879662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2418957
• LogD (pH = 7.4): 2.2417607
• Log P: 2.2418976
• Molar Refractivity: 95.7495 cm^3
• Polarizability: 35.469475 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.86
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2