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

• ChemBase ID: 674869
• Molecular Formular: C18H32N6O2
• Molecular Mass: 364.48568
• Monoisotopic Mass: 364.25867429
• SMILES: c1(nnn(c1)CCN1CCN(C(=O)CC(C)(C)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(=O)CC(C)(C)C)C
• InChI: InChI=1S/C18H32N6O2/c1-14(2)19-17(26)15-13-24(21-20-15)11-8-22-6-9-23(10-7-22)16(25)12-18(3,4)5/h13-14H,6-12H2,1-5H3,(H,19,26)
• InChIKey: AXGSJIDHATXMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8480215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08927792
• LogD (pH = 7.4): 1.0330572
• Log P: 1.0786089
• Molar Refractivity: 112.6809 cm^3
• Polarizability: 38.68265 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -3.04
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6