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

• ChemBase ID: 689724
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n1c(cnn1CC)NC(=O)Cn1nc(cc1)c1ccncc1
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ccc(n1)c1ccncc1
• InChI: InChI=1S/C14H15N7O/c1-2-21-16-9-13(19-21)17-14(22)10-20-8-5-12(18-20)11-3-6-15-7-4-11/h3-9H,2,10H2,1H3,(H,17,19,22)
• InChIKey: AULXUAJLNBCLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8221148
• LogD (pH = 7.4): 0.83193636
• Log P: 0.8322198
• Molar Refractivity: 104.8247 cm^3
• Polarizability: 31.192257 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -2.03
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5