1-(2-aminoethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 513215
• Molecular Formular: C13H13ClF3N5O
• Molecular Mass: 347.7234296
• Monoisotopic Mass: 347.0760724
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H13ClF3N5O/c14-10-2-1-9(13(15,16)17)5-8(10)6-19-12(23)11-7-22(4-3-18)21-20-11/h1-2,5,7H,3-4,6,18H2,(H,19,23)
• InChIKey: DKKNCRRVIBROBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[2-chloro-5-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.628423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1101727
• LogD (pH = 7.4): -0.28197512
• Log P: 1.791004
• Molar Refractivity: 90.2624 cm^3
• Polarizability: 28.887093 Å^3
• Polar Surface Area: 85.83 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: 1.01
• LOG S: -2.6
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6