1-(2-aminoethyl)-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 766272
• Molecular Formular: C12H20N8O
• Molecular Mass: 292.3402
• Monoisotopic Mass: 292.1760073
• SMILES: c1(nnn(c1)CCN)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C12H20N8O/c1-9-15-10(2)20(17-9)6-3-5-14-12(21)11-8-19(7-4-13)18-16-11/h8H,3-7,13H2,1-2H3,(H,14,21)
• InChIKey: ONGMBBXAWGJSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.733046
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.462826
• LogD (pH = 7.4): -3.49101
• Log P: -1.2983063
• Molar Refractivity: 100.9683 cm^3
• Polarizability: 28.89128 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.37
• LOG S: -0.62
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 7