2-chloro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5-(trifluoromethyl)benzamide

• ChemBase ID: 652679
• Molecular Formular: C12H11ClF3N5O
• Molecular Mass: 333.6968496
• Monoisotopic Mass: 333.06042234
• SMILES: c1(cc(C(F)(F)F)ccc1Cl)C(=O)NCCCc1nnn[nH]1
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCCCc1nnn[nH]1
• InChI: InChI=1S/C12H11ClF3N5O/c13-9-4-3-7(12(14,15)16)6-8(9)11(22)17-5-1-2-10-18-20-21-19-10/h3-4,6H,1-2,5H2,(H,17,22)(H,18,19,20,21)
• InChIKey: ODPQTOWAUPGHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5-(trifluoromethyl)benzamide
• Synonyms: 2-chloro-N-[3-(1H-tetrazol-5-yl)propyl]-5-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4443083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1227617
• LogD (pH = 7.4): 0.5155727
• Log P: 2.1085587
• Molar Refractivity: 76.4662 cm^3
• Polarizability: 26.683033 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -4.68
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5