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

• ChemBase ID: 477833
• Molecular Formular: C10H10F3N5O
• Molecular Mass: 273.2145096
• Monoisotopic Mass: 273.08374463
• SMILES: c1(c(=O)n(ccc1)CCCn1nnnc1)C(F)(F)F
• Canonical SMILES: O=c1n(CCCn2cnnn2)cccc1C(F)(F)F
• InChI: InChI=1S/C10H10F3N5O/c11-10(12,13)8-3-1-4-17(9(8)19)5-2-6-18-7-14-15-16-18/h1,3-4,7H,2,5-6H2
• InChIKey: QFKMKPYASWGSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24166192
• LogD (pH = 7.4): 0.24166206
• Log P: 0.24166206
• Molar Refractivity: 74.6626 cm^3
• Polarizability: 21.560568 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: 0.72
• LOG S: -1.81
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 5