6-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 565414
• Molecular Formular: C11H12F3N5O
• Molecular Mass: 287.2410896
• Monoisotopic Mass: 287.09939469
• SMILES: c1(C(F)(F)F)cc(=O)n(c(c1)C)CCCn1nnnc1
• Canonical SMILES: Cc1cc(cc(=O)n1CCCn1cnnn1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5O/c1-8-5-9(11(12,13)14)6-10(20)19(8)4-2-3-18-7-15-16-17-18/h5-7H,2-4H2,1H3
• InChIKey: ZUXPBEZIQMZTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]-4-(trifluoromethyl)pyridin-2-one
• Synonyms: 6-methyl-1-[3-(1H-tetrazol-1-yl)propyl]-4-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29154542
• LogD (pH = 7.4): 0.29154554
• Log P: 0.29154554
• Molar Refractivity: 80.4066 cm^3
• Polarizability: 23.348866 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -2.52
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 5