2-(5-methyl-1H-pyrazol-1-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 597769
• Molecular Formular: C19H17F3N4O2
• Molecular Mass: 390.3590896
• Monoisotopic Mass: 390.13036046
• SMILES: n1(CC(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)nccc1C
• Canonical SMILES: O=C(Cn1nccc1C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-13-7-9-25-26(13)12-17(27)24-11-14-4-3-8-23-18(14)28-16-6-2-5-15(10-16)19(20,21)22/h2-10H,11-12H2,1H3,(H,24,27)
• InChIKey: ZTSGJRSSBIFXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.103421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9743898
• LogD (pH = 7.4): 2.9747722
• Log P: 2.974778
• Molar Refractivity: 107.8983 cm^3
• Polarizability: 35.765743 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.37
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6