N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(pyridin-3-yl)propanamide

• ChemBase ID: 665424
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CCc1cnccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C19H19FN4O/c1-24(18(25)9-4-14-3-2-10-21-11-14)13-16-12-22-23-19(16)15-5-7-17(20)8-6-15/h2-3,5-8,10-12H,4,9,13H2,1H3,(H,22,23)
• InChIKey: SAXYGPGCKHQFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-3-(pyridin-3-yl)propanamide
• Synonyms: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.587802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1248715
• LogD (pH = 7.4): 2.2155344
• Log P: 2.2168853
• Molar Refractivity: 94.9554 cm^3
• Polarizability: 36.82921 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -1.78
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6