2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase ID: 389354
• Molecular Formular: C19H25F3N6O
• Molecular Mass: 410.4366096
• Monoisotopic Mass: 410.20419411
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N6O/c20-19(21,22)16-7-5-15(6-8-16)9-10-23-18(29)14-28-17(24-25-26-28)13-27-11-3-1-2-4-12-27/h5-8H,1-4,9-14H2,(H,23,29)
• InChIKey: JJWBMDIRSRPZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2345498
• LogD (pH = 7.4): 2.3708694
• Log P: 2.4479094
• Molar Refractivity: 116.2921 cm^3
• Polarizability: 38.36542 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.09
• LOG S: -4.05
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7