1-{[1-propyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 498546
• Molecular Formular: C17H16F3N5O
• Molecular Mass: 363.3370496
• Monoisotopic Mass: 363.13069482
• SMILES: n1c(n(nc1c1ccncc1)CCC)Cn1cc(C(F)(F)F)ccc1=O
• Canonical SMILES: CCCn1nc(nc1Cn1cc(ccc1=O)C(F)(F)F)c1ccncc1
• InChI: InChI=1S/C17H16F3N5O/c1-2-9-25-14(22-16(23-25)12-5-7-21-8-6-12)11-24-10-13(17(18,19)20)3-4-15(24)26/h3-8,10H,2,9,11H2,1H3
• InChIKey: IEXLOKKTCNDRGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-propyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{[2-propyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-5-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-[(1-propyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.62523
• LogD (pH = 7.4): 2.6263962
• Log P: 2.6264112
• Molar Refractivity: 112.7004 cm^3
• Polarizability: 33.239254 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.21
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 6