1-(2-aminoethyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 504370
• Molecular Formular: C14H16F3N5O2
• Molecular Mass: 343.3043496
• Monoisotopic Mass: 343.12560944
• SMILES: c1(nnn(c1)CCN)C(=O)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C14H16F3N5O2/c15-14(16,17)10-4-2-1-3-9(10)12(23)7-19-13(24)11-8-22(6-5-18)21-20-11/h1-4,8,12,23H,5-7,18H2,(H,19,24)
• InChIKey: BIYRGSWTWABETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693408
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3445587
• LogD (pH = 7.4): -1.5164267
• Log P: 0.65539956
• Molar Refractivity: 91.4201 cm^3
• Polarizability: 29.415483 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.58
• LOG S: -2.52
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 7