6-[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]-1H-indazole

• ChemBase ID: 690762
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(n(c2cc3[nH]ncc3cc2)ccn1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nccn1c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H21N5/c1-2-21-8-3-4-14(12-21)17-18-7-9-22(17)15-6-5-13-11-19-20-16(13)10-15/h5-7,9-11,14H,2-4,8,12H2,1H3,(H,19,20)
• InChIKey: ZJFOTERVNAXQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]-1H-indazole
• IUPAC Traditional name: 6-[2-(1-ethylpiperidin-3-yl)imidazol-1-yl]-1H-indazole
• Synonyms: 6-[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.048423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2774155
• LogD (pH = 7.4): 0.588715
• Log P: 2.181878
• Molar Refractivity: 98.7831 cm^3
• Polarizability: 35.383167 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -2.92
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3