3-{2-[2-(2-aminopyridin-3-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 609390
• Molecular Formular: C12H13N7O
• Molecular Mass: 271.27792
• Monoisotopic Mass: 271.11815807
• SMILES: c1(c2c(nccc2)N)n(ccn1)CCc1[nH]c(=O)[nH]n1
• Canonical SMILES: Nc1ncccc1c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H13N7O/c13-10-8(2-1-4-14-10)11-15-5-7-19(11)6-3-9-16-12(20)18-17-9/h1-2,4-5,7H,3,6H2,(H2,13,14)(H2,16,17,18,20)
• InChIKey: PAZIWKSIFNMSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(2-aminopyridin-3-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[2-(2-aminopyridin-3-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[2-(2-aminopyridin-3-yl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.562726
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7704273
• LogD (pH = 7.4): -0.021456352
• Log P: 0.029564599
• Molar Refractivity: 83.174 cm^3
• Polarizability: 27.315248 Å^3
• Polar Surface Area: 110.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.09
• LOG S: -2.41
• Polar Surface Area: 118.27 Å^2
• Rotatable Bonds: 4