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

• ChemBase ID: 581457
• Molecular Formular: C18H17ClN4O3
• Molecular Mass: 372.80558
• Monoisotopic Mass: 372.0989181
• SMILES: n12c(=O)c(C(=O)N3CC(c4ccc(cc4)Cl)OCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C18H17ClN4O3/c1-11-8-16-20-9-14(18(25)23(16)21-11)17(24)22-6-7-26-15(10-22)12-2-4-13(19)5-3-12/h2-5,8-9,15,20H,6-7,10H2,1H3
• InChIKey: RETWOUQBTGZNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.881407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6343719
• LogD (pH = 7.4): 1.6342375
• Log P: 1.6343738
• Molar Refractivity: 97.2704 cm^3
• Polarizability: 36.552 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.51
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2