ethyl 1-(1H-indazol-6-yl)-1H-imidazole-2-carboxylate

• ChemBase ID: 389474
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: n1(c(ncc1)C(=O)OCC)c1cc2[nH]ncc2cc1
• Canonical SMILES: CCOC(=O)c1nccn1c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C13H12N4O2/c1-2-19-13(18)12-14-5-6-17(12)10-4-3-9-8-15-16-11(9)7-10/h3-8H,2H2,1H3,(H,15,16)
• InChIKey: TYWYTDZSFLFICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1H-indazol-6-yl)-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-(1H-indazol-6-yl)imidazole-2-carboxylate
• Synonyms: ethyl 1-(1H-indazol-6-yl)-1H-imidazole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.019588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5964309
• LogD (pH = 7.4): 1.5972809
• Log P: 1.597302
• Molar Refractivity: 80.2726 cm^3
• Polarizability: 27.993538 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -2.56
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4