6-{2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}-1H-indazole

• ChemBase ID: 605469
• Molecular Formular: C18H16N4OS
• Molecular Mass: 336.41084
• Monoisotopic Mass: 336.10448215
• SMILES: c1(n(c2cc3[nH]ncc3cc2)ccn1)c1sc(cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)c1nccn1c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C18H16N4OS/c1-2-15(23-9-1)16-5-6-17(24-16)18-19-7-8-22(18)13-4-3-12-11-20-21-14(12)10-13/h3-8,10-11,15H,1-2,9H2,(H,20,21)
• InChIKey: ZZMCOQFOCLXHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}-1H-indazole
• IUPAC Traditional name: 6-{2-[5-(oxolan-2-yl)thiophen-2-yl]imidazol-1-yl}-1H-indazole
• Synonyms: 6-{2-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-imidazol-1-yl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.038854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1865256
• LogD (pH = 7.4): 3.3328502
• Log P: 3.3351712
• Molar Refractivity: 114.5754 cm^3
• Polarizability: 37.99832 Å^3
• Polar Surface Area: 55.73 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: 3.59
• LOG S: -4.72
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3