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

• ChemBase ID: 365357
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: c1(nnn(c1)CCN1CCN(C(=O)CCc2ccc(cc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C22H32N6O2/c1-17(2)23-22(30)20-16-28(25-24-20)15-12-26-10-13-27(14-11-26)21(29)9-8-19-6-4-18(3)5-7-19/h4-7,16-17H,8-15H2,1-3H3,(H,23,30)
• InChIKey: XRETUWNTISEVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8480215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1494371
• LogD (pH = 7.4): 2.0932164
• Log P: 2.138768
• Molar Refractivity: 128.7934 cm^3
• Polarizability: 44.495728 Å^3
• Polar Surface Area: 83.36 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: 2.96
• LOG S: -3.91
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7