5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 616192
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C18H19ClN4O2/c1-12-8-17-20-15(9-18(24)23(17)21-12)10-22-6-7-25-16(11-22)13-2-4-14(19)5-3-13/h2-5,8-9,16,20H,6-7,10-11H2,1H3
• InChIKey: QUWOKKUKZDXCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.655844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6099844
• LogD (pH = 7.4): 2.2512536
• Log P: 2.2706304
• Molar Refractivity: 98.6701 cm^3
• Polarizability: 36.81558 Å^3
• Polar Surface Area: 59.39 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: 2.16
• LOG S: -2.65
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3