6-(3-benzoylpiperidine-1-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 590325
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n12c(=O)c(C(=O)N3CC(C(=O)c4ccccc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-13-10-17-21-11-16(20(27)24(17)22-13)19(26)23-9-5-8-15(12-23)18(25)14-6-3-2-4-7-14/h2-4,6-7,10-11,15,21H,5,8-9,12H2,1H3
• InChIKey: YSFMRBGCNXJFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-benzoylpiperidine-1-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-(3-benzoylpiperidine-1-carbonyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-[(3-benzoyl-1-piperidinyl)carbonyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.883451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4478446
• LogD (pH = 7.4): 1.447711
• Log P: 1.4478465
• Molar Refractivity: 101.1533 cm^3
• Polarizability: 37.68354 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -2.29
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3