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

• ChemBase ID: 541359
• Molecular Formular: C13H24N6O3S
• Molecular Mass: 344.43306
• Monoisotopic Mass: 344.16305966
• SMILES: S(=O)(=O)(N1C(CCNC(=O)c2nnn(c2)CCN)CCCC1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C13H24N6O3S/c1-23(21,22)19-8-3-2-4-11(19)5-7-15-13(20)12-10-18(9-6-14)17-16-12/h10-11H,2-9,14H2,1H3,(H,15,20)
• InChIKey: CNROYEAJYULASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.733054
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.605878
• LogD (pH = 7.4): -3.7777777
• Log P: -1.6059165
• Molar Refractivity: 97.4402 cm^3
• Polarizability: 33.67562 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: -1.45
• LOG S: -1.78
• Polar Surface Area: 123.21 Å^2
• Rotatable Bonds: 6