N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 720940
• Molecular Formular: C17H17N9O
• Molecular Mass: 363.37658
• Monoisotopic Mass: 363.15560621
• SMILES: n1(c2ncc(c3cn(nc3)CC(=O)Nc3n(ncc3)CC)cc2)cnnc1
• Canonical SMILES: CCn1nccc1NC(=O)Cn1ncc(c1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C17H17N9O/c1-2-26-16(5-6-21-26)23-17(27)10-25-9-14(8-22-25)13-3-4-15(18-7-13)24-11-19-20-12-24/h3-9,11-12H,2,10H2,1H3,(H,23,27)
• InChIKey: IJNUJWBKGIULLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-ethylpyrazol-3-yl)-2-{4-[6-(1,2,4-triazol-4-yl)pyridin-3-yl]pyrazol-1-yl}acetamide
• Synonyms: N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.055644
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.0114161
• LogD (pH = 7.4): 0.014038934
• Log P: 0.014073397
• Molar Refractivity: 133.686 cm^3
• Polarizability: 37.62465 Å^3
• Polar Surface Area: 108.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.59
• LOG S: -2.66
• Polar Surface Area: 108.34 Å^2
• Rotatable Bonds: 6