3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase ID: 669810
• Molecular Formular: C16H13F3N6O
• Molecular Mass: 362.3092296
• Monoisotopic Mass: 362.11029373
• SMILES: n1(nnnc1C)c1cc(C(=O)NC(C(F)(F)F)c2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H13F3N6O/c1-10-22-23-24-25(10)13-6-2-4-11(8-13)15(26)21-14(16(17,18)19)12-5-3-7-20-9-12/h2-9,14H,1H3,(H,21,26)
• InChIKey: BSSOUZGKQSJZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• Synonyms: 3-(5-methyl-1H-tetrazol-1-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6686625
• LogD (pH = 7.4): 1.7288764
• Log P: 1.7297152
• Molar Refractivity: 88.9847 cm^3
• Polarizability: 31.979118 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -2.17
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5