N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-3-yloxy)acetamide

• ChemBase ID: 707208
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)COc1cnccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)COc1cccnc1)C
• InChI: InChI=1S/C18H17FN4O2/c1-23(17(24)12-25-16-3-2-8-20-10-16)11-14-9-21-22-18(14)13-4-6-15(19)7-5-13/h2-10H,11-12H2,1H3,(H,21,22)
• InChIKey: MOXZXOUCQMGROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.587779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3891184
• LogD (pH = 7.4): 1.4539434
• Log P: 1.4548805
• Molar Refractivity: 91.5946 cm^3
• Polarizability: 35.675415 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.43
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6