4-(2-ethoxyphenyl)-N-(1-ethyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

• ChemBase ID: 575536
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(ncn(n1)CC)NC(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)Nc1ncn(n1)CC
• InChI: InChI=1S/C17H24N6O2/c1-3-23-13-18-16(20-23)19-17(24)22-11-9-21(10-12-22)14-7-5-6-8-15(14)25-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20,24)
• InChIKey: XIAZSHNXZIEVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxyphenyl)-N-(1-ethyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(2-ethoxyphenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• Synonyms: 4-(2-ethoxyphenyl)-N-(1-ethyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.639601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0388577
• LogD (pH = 7.4): 2.0390472
• Log P: 2.0390737
• Molar Refractivity: 109.9236 cm^3
• Polarizability: 35.801212 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.16
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5