ethyl 2-cyclohexyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetate

• ChemBase ID: 710435
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(nc(n[nH]1)C)C(C(=O)OCC)C1CCCCC1
• Canonical SMILES: CCOC(=O)C(c1[nH]nc(n1)C)C1CCCCC1
• InChI: InChI=1S/C13H21N3O2/c1-3-18-13(17)11(10-7-5-4-6-8-10)12-14-9(2)15-16-12/h10-11H,3-8H2,1-2H3,(H,14,15,16)
• InChIKey: FSIRALSCBXKCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyclohexyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetate
• IUPAC Traditional name: ethyl 2-cyclohexyl-2-(5-methyl-2H-1,2,4-triazol-3-yl)acetate
• Synonyms: ethyl cyclohexyl(3-methyl-1H-1,2,4-triazol-5-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6079245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6774695
• LogD (pH = 7.4): 2.4789197
• Log P: 2.6808138
• Molar Refractivity: 69.5713 cm^3
• Polarizability: 26.487934 Å^3
• Polar Surface Area: 67.87 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: 2.62
• LOG S: -3.27
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5