1-(2-aminoethyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 763114
• Molecular Formular: C11H20N6O3S
• Molecular Mass: 316.3799
• Monoisotopic Mass: 316.13175953
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H20N6O3S/c12-3-7-16-9-10(14-15-16)11(18)13-4-8-21(19,20)17-5-1-2-6-17/h9H,1-8,12H2,(H,13,18)
• InChIKey: LZNXUOSBRAONOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.716817
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.017983
• LogD (pH = 7.4): -4.189869
• Log P: -2.0180228
• Molar Refractivity: 88.4274 cm^3
• Polarizability: 30.030186 Å^3
• Polar Surface Area: 123.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.96
• LOG S: -1.14
• Polar Surface Area: 123.21 Å^2
• Rotatable Bonds: 6