1-(2H-1,3-benzodioxol-5-yl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole

• ChemBase ID: 468844
• Molecular Formular: C14H16N4O4S
• Molecular Mass: 336.36624
• Monoisotopic Mass: 336.08922601
• SMILES: c1(n(ncn1)c1cc2c(OCO2)cc1)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: CS(=O)(=O)N1CCC[C@H]1c1ncnn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H16N4O4S/c1-23(19,20)17-6-2-3-11(17)14-15-8-16-18(14)10-4-5-12-13(7-10)22-9-21-12/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1
• InChIKey: CMWFQQWQOOXDIW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(methylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.35001367
• LogD (pH = 7.4): 0.3500281
• Log P: 0.35002828
• Molar Refractivity: 82.3889 cm^3
• Polarizability: 32.856678 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.06
• LOG S: -2.56
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2