1-[(2E)-3-phenylprop-2-en-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 409873
• Molecular Formular: C19H16F3N5O
• Molecular Mass: 387.3584496
• Monoisotopic Mass: 387.13069482
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H16F3N5O/c20-19(21,22)17(15-10-4-5-11-23-15)24-18(28)16-13-27(26-25-16)12-6-9-14-7-2-1-3-8-14/h1-11,13,17H,12H2,(H,24,28)/b9-6+
• InChIKey: GPIYBRHTMDTNSQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.666674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.561682
• LogD (pH = 7.4): 3.5497808
• Log P: 3.5701106
• Molar Refractivity: 108.9816 cm^3
• Polarizability: 35.69115 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -6.19
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6