4-(1-ethyl-1H-pyrazol-4-yl)-1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-1,2,3-triazole

• ChemBase ID: 542639
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: n1(nnc(c2cn(nc2)CC)c1)C(Cn1cncc1)c1ccccc1
• Canonical SMILES: CCn1ncc(c1)c1nnn(c1)C(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H19N7/c1-2-24-11-16(10-20-24)17-12-25(22-21-17)18(13-23-9-8-19-14-23)15-6-4-3-5-7-15/h3-12,14,18H,2,13H2,1H3
• InChIKey: CAEWFZGEFOIXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-pyrazol-4-yl)-1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1-ethylpyrazol-4-yl)-1-[2-(imidazol-1-yl)-1-phenylethyl]-1,2,3-triazole
• Synonyms: 4-(1-ethyl-1H-pyrazol-4-yl)-1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9982919
• LogD (pH = 7.4): 2.4627604
• Log P: 2.529141
• Molar Refractivity: 117.9579 cm^3
• Polarizability: 37.15757 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -2.93
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 6