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

• ChemBase ID: 374935
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(nnn(c1)CCN1CCN(CC1)CCCc1ccccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H32N6O/c1-18(2)22-21(28)20-17-27(24-23-20)16-15-26-13-11-25(12-14-26)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,17-18H,6,9-16H2,1-2H3,(H,22,28)
• InChIKey: PXFRPLCZSDCKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.848259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3694218
• LogD (pH = 7.4): 1.3645285
• Log P: 2.577247
• Molar Refractivity: 124.1267 cm^3
• Polarizability: 42.963238 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: 2.33
• LOG S: -3.14
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8