4-(oxolan-3-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 434702
• Molecular Formular: C12H20N4O3S
• Molecular Mass: 300.3772
• Monoisotopic Mass: 300.12561152
• SMILES: S(=O)(=O)(N1CCCC1)CCn1nnc(c1)C1COCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C12H20N4O3S/c17-20(18,16-4-1-2-5-16)8-6-15-9-12(13-14-15)11-3-7-19-10-11/h9,11H,1-8,10H2
• InChIKey: YGNAWTWYJCGIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-3-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(oxolan-3-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3-triazole
• Synonyms: 1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.41749424
• LogD (pH = 7.4): -0.4174909
• Log P: -0.41749084
• Molar Refractivity: 85.4617 cm^3
• Polarizability: 29.254614 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.32
• LOG S: -2.43
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4