5-[1-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase ID: 530270
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(c2n(c3cc4c(OCO4)cc3)ccn2)sc(nc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(s1)c1nccn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O2S/c1-2-7-20(6-1)17-19-10-15(24-17)16-18-5-8-21(16)12-3-4-13-14(9-12)23-11-22-13/h3-5,8-10H,1-2,6-7,11H2
• InChIKey: OIZNFYRIPRBJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC Traditional name: 5-[1-(2H-1,3-benzodioxol-5-yl)imidazol-2-yl]-2-(pyrrolidin-1-yl)-1,3-thiazole
• Synonyms: 5-[1-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-pyrrolidin-1-yl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.122592
• LogD (pH = 7.4): 3.2362962
• Log P: 3.2380042
• Molar Refractivity: 111.3103 cm^3
• Polarizability: 35.709694 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -4.08
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3