3-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 401062
• Molecular Formular: C19H17F3N4O2
• Molecular Mass: 390.3590896
• Monoisotopic Mass: 390.13036046
• SMILES: c1(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-2-16-15(11-25-26-16)17(27)24-10-12-5-4-8-23-18(12)28-14-7-3-6-13(9-14)19(20,21)22/h3-9,11H,2,10H2,1H3,(H,24,27)(H,25,26)
• InChIKey: HWGOWKLKRSHFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.643787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6628182
• LogD (pH = 7.4): 3.6627975
• Log P: 3.6630461
• Molar Refractivity: 97.9226 cm^3
• Polarizability: 35.56969 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: 2.62
• LOG S: -4.28
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6