4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)morpholine

• ChemBase ID: 859778
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C19H19FN4O/c20-17-5-1-3-14(9-17)19-16(11-22-23-19)12-24-7-8-25-18(13-24)15-4-2-6-21-10-15/h1-6,9-11,18H,7-8,12-13H2,(H,22,23)
• InChIKey: AMQYRYIDTVWUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)morpholine
• IUPAC Traditional name: 4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)morpholine
• Synonyms: 4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-pyridin-3-ylmorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4093162
• LogD (pH = 7.4): 2.6426284
• Log P: 2.7426715
• Molar Refractivity: 94.4691 cm^3
• Polarizability: 37.117653 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -0.82
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4