1-[5-(ethanesulfonyl)thiophen-2-yl]-1H-indazole

• ChemBase ID: 669619
• Molecular Formular: C13H12N2O2S2
• Molecular Mass: 292.37658
• Monoisotopic Mass: 292.03401963
• SMILES: n1(c2sc(S(=O)(=O)CC)cc2)ncc2c1cccc2
• Canonical SMILES: CCS(=O)(=O)c1ccc(s1)n1ncc2c1cccc2
• InChI: InChI=1S/C13H12N2O2S2/c1-2-19(16,17)13-8-7-12(18-13)15-11-6-4-3-5-10(11)9-14-15/h3-9H,2H2,1H3
• InChIKey: IBVMQBROUOZUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(ethanesulfonyl)thiophen-2-yl]-1H-indazole
• IUPAC Traditional name: 1-[5-(ethanesulfonyl)thiophen-2-yl]indazole
• Synonyms: 1-[5-(ethylsulfonyl)-2-thienyl]-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.992573
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5396774
• LogD (pH = 7.4): 2.5396817
• Log P: 2.539682
• Molar Refractivity: 74.8422 cm^3
• Polarizability: 30.747509 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -3.81
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3