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

• ChemBase ID: 482453
• Molecular Formular: C12H12N8O
• Molecular Mass: 284.27668
• Monoisotopic Mass: 284.11340704
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1ncccn1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ncccn1
• InChI: InChI=1S/C12H12N8O/c1-19-15-6-10(18-19)17-11(21)8-20-7-9(5-16-20)12-13-3-2-4-14-12/h2-7H,8H2,1H3,(H,17,18,21)
• InChIKey: WXTLUKCCZZIXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827721
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20743412
• LogD (pH = 7.4): 0.20730892
• Log P: 0.20746584
• Molar Refractivity: 109.5442 cm^3
• Polarizability: 27.853151 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.71
• LOG S: -1.98
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 4