N-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine

• ChemBase ID: 833467
• Molecular Formular: C13H15N7
• Molecular Mass: 269.3051
• Monoisotopic Mass: 269.13889352
• SMILES: c1(nnn(c1)CCNc1ncccc1C)c1ncc[nH]1
• Canonical SMILES: Cc1cccnc1NCCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C13H15N7/c1-10-3-2-4-14-12(10)17-7-8-20-9-11(18-19-20)13-15-5-6-16-13/h2-6,9H,7-8H2,1H3,(H,14,17)(H,15,16)
• InChIKey: XWIZDTREXBLWRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine
• IUPAC Traditional name: N-{2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine
• Synonyms: N-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13501897
• LogD (pH = 7.4): 1.306346
• Log P: 1.4770861
• Molar Refractivity: 98.4834 cm^3
• Polarizability: 28.564617 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -1.67
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5