N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{5-[(E)-2-phenylethenyl]-1H-indazol-1-yl}acetamide

• ChemBase ID: 642619
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: n1(ncc2c1ccc(/C=C/c1ccccc1)c2)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc2c1ccc(c2)/C=C/c1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-2-27-23-14-20(25-27)24-21(28)15-26-19-11-10-17(12-18(19)13-22-26)9-8-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H,24,25,28)/b9-8+
• InChIKey: LERDFVQKMNZOAN-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{5-[(E)-2-phenylethenyl]-1H-indazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-ethyl-1,2,3-triazol-4-yl)-2-{5-[(E)-2-phenylethenyl]indazol-1-yl}acetamide
• Synonyms: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{5-[(E)-2-phenylvinyl]-1H-indazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8264885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3755214
• LogD (pH = 7.4): 3.3753808
• Log P: 3.3755355
• Molar Refractivity: 133.9999 cm^3
• Polarizability: 41.82648 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.03
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6