N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 603935
• Molecular Formular: C16H12F3N5O2
• Molecular Mass: 363.2939896
• Monoisotopic Mass: 363.09430931
• SMILES: c1(ncn[nH]1)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(c1ncn[nH]1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N5O2/c17-16(18,19)11-4-1-5-12(7-11)26-15-10(3-2-6-20-15)8-21-14(25)13-22-9-23-24-13/h1-7,9H,8H2,(H,21,25)(H,22,23,24)
• InChIKey: XHCBKGAVRVNSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.190158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4435968
• LogD (pH = 7.4): 1.4313182
• Log P: 2.5221653
• Molar Refractivity: 87.3555 cm^3
• Polarizability: 31.220007 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.4
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5