3-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 513862
• Molecular Formular: C19H17F3N4O2
• Molecular Mass: 390.3590896
• Monoisotopic Mass: 390.13036046
• SMILES: c1([nH]nc(c1)CC)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-2-14-10-16(26-25-14)17(27)24-11-12-5-4-8-23-18(12)28-15-7-3-6-13(9-15)19(20,21)22/h3-10H,2,11H2,1H3,(H,24,27)(H,25,26)
• InChIKey: COYRXYBBFJEBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.809213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5828283
• LogD (pH = 7.4): 3.5813968
• Log P: 3.5830472
• Molar Refractivity: 97.8001 cm^3
• Polarizability: 35.57098 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.47
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6