N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 788599
• Molecular Formular: C9H15N5O3S
• Molecular Mass: 273.3121
• Monoisotopic Mass: 273.08956037
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C9H15N5O3S/c15-9(8-7-11-13-12-8)10-3-6-18(16,17)14-4-1-2-5-14/h7H,1-6H2,(H,10,15)(H,11,12,13)
• InChIKey: KOHCKBDYQDQIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(1-pyrrolidinylsulfonyl)ethyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.161197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8939637
• LogD (pH = 7.4): -2.920316
• Log P: -1.8105642
• Molar Refractivity: 65.5111 cm^3
• Polarizability: 24.941576 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -1.85
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4