1-{2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 561017
• Molecular Formular: C26H34N6O
• Molecular Mass: 446.58776
• Monoisotopic Mass: 446.27940974
• SMILES: c1(nnn(c1)CCN1CCN(CC(c2ccccc2)c2ccccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H34N6O/c1-21(2)27-26(33)25-20-32(29-28-25)18-17-30-13-15-31(16-14-30)19-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,20-21,24H,13-19H2,1-2H3,(H,27,33)
• InChIKey: JRVGWIGKKQWEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[4-(2,2-diphenylethyl)-1-piperazinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.848556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46284717
• LogD (pH = 7.4): 2.0849438
• Log P: 3.631455
• Molar Refractivity: 144.0923 cm^3
• Polarizability: 50.71875 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.39
• LOG S: -4.25
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8