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

• ChemBase ID: 363224
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C21H26N6O/c1-21(2,3)19(15-26-13-11-22-16-26)23-20(28)18-14-27(25-24-18)12-7-10-17-8-5-4-6-9-17/h4-11,13-14,16,19H,12,15H2,1-3H3,(H,23,28)/b10-7+
• InChIKey: FIXAQISYRZKECG-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.808191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8723364
• LogD (pH = 7.4): 3.3366926
• Log P: 3.4037836
• Molar Refractivity: 121.6057 cm^3
• Polarizability: 41.510075 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: 2.69
• LOG S: -5.27
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8