1-(2-aminoethyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 481795
• Molecular Formular: C13H19N7O
• Molecular Mass: 289.33626
• Monoisotopic Mass: 289.16510826
• SMILES: c1(nnn(c1)CCN)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1cc(NCCNC(=O)c2cn(nn2)CCN)ncc1
• InChI: InChI=1S/C13H19N7O/c1-10-2-4-15-12(8-10)16-5-6-17-13(21)11-9-20(7-3-14)19-18-11/h2,4,8-9H,3,5-7,14H2,1H3,(H,15,16)(H,17,21)
• InChIKey: SZTZBFMORITMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.717217
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.5087056
• LogD (pH = 7.4): -2.6177359
• Log P: -0.1518816
• Molar Refractivity: 92.3519 cm^3
• Polarizability: 29.555235 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.01
• LOG S: -1.76
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 7