N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase ID: 692292
• Molecular Formular: C17H20F4N6O2
• Molecular Mass: 416.3733128
• Monoisotopic Mass: 416.15838679
• SMILES: c1(n(nnn1)CCC(=O)NCc1c(cc(C(F)(F)F)cc1)F)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C17H20F4N6O2/c18-14-9-13(17(19,20)21)2-1-12(14)10-22-16(28)3-4-27-15(23-24-25-27)11-26-5-7-29-8-6-26/h1-2,9H,3-8,10-11H2,(H,22,28)
• InChIKey: VTURZYBLFYEBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC Traditional name: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• Synonyms: N-[2-fluoro-4-(trifluoromethyl)benzyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.170059
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9738847
• LogD (pH = 7.4): 1.024837
• Log P: 1.0255275
• Molar Refractivity: 108.7844 cm^3
• Polarizability: 35.328075 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.37
• LOG S: -2.79
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7