N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 376892
• Molecular Formular: C23H22N6O
• Molecular Mass: 398.46038
• Monoisotopic Mass: 398.18550935
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C23H22N6O/c30-23(22-17-29(27-26-22)14-7-10-19-8-3-1-4-9-19)25-21(16-28-15-13-24-18-28)20-11-5-2-6-12-20/h1-13,15,17-18,21H,14,16H2,(H,25,30)/b10-7+
• InChIKey: OTQRFOKLXXJEMC-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.790426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9748006
• LogD (pH = 7.4): 3.4391906
• Log P: 3.5059526
• Molar Refractivity: 128.076 cm^3
• Polarizability: 43.7355 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.71
• LOG S: -5.8
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8