N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase ID: 739117
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1c(n[nH]c1CC(=O)N(C/C=C/c1ccccc1)CC)c1cnccc1
• Canonical SMILES: CCN(C(=O)Cc1[nH]nc(n1)c1cccnc1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-2-25(13-7-10-16-8-4-3-5-9-16)19(26)14-18-22-20(24-23-18)17-11-6-12-21-15-17/h3-12,15H,2,13-14H2,1H3,(H,22,23,24)/b10-7+
• InChIKey: DZRFOAWEPNFWTA-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC Traditional name: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetamide
• Synonyms: N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5910463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2517183
• LogD (pH = 7.4): 3.053687
• Log P: 3.2619293
• Molar Refractivity: 114.2539 cm^3
• Polarizability: 39.166588 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.59
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7