3-(3,4-dimethyl-1H-pyrazol-5-yl)-1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}propan-1-one

• ChemBase ID: 528451
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C19H24FN3O2/c1-13-14(2)21-22-18(13)7-8-19(24)23-9-10-25-17(12-23)11-15-3-5-16(20)6-4-15/h3-6,17H,7-12H2,1-2H3,(H,21,22)
• InChIKey: PWSXPZNQEUEIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-2H-pyrazol-3-yl)-1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}propan-1-one
• Synonyms: 4-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-2-(4-fluorobenzyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.189983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4048605
• LogD (pH = 7.4): 2.4061282
• Log P: 2.4061444
• Molar Refractivity: 95.2625 cm^3
• Polarizability: 35.83859 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -4.81
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5