(2S)-2-[(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)formamido]propanamide

• ChemBase ID: 670505
• Molecular Formular: C14H14F3N5O2
• Molecular Mass: 341.2884696
• Monoisotopic Mass: 341.10995937
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H14F3N5O2/c1-8(12(18)23)19-13(24)11-7-22(21-20-11)6-9-3-2-4-10(5-9)14(15,16)17/h2-5,7-8H,6H2,1H3,(H2,18,23)(H,19,24)/t8-/m0/s1
• InChIKey: VYXJVUKOENXSJL-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)formamido]propanamide
• IUPAC Traditional name: (2S)-2-[(1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazol-4-yl)formamido]propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.787222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.322523
• LogD (pH = 7.4): 1.3225075
• Log P: 1.3225232
• Molar Refractivity: 89.9085 cm^3
• Polarizability: 28.543367 Å^3
• Polar Surface Area: 102.9 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: 0.23
• LOG S: -3.19
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6