2-{4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 557575
• Molecular Formular: C16H16N10O
• Molecular Mass: 364.36464
• Monoisotopic Mass: 364.15085518
• SMILES: n1(ncc(c1)C)c1cc(c2cn(nc2)CC(=O)Nc2nn(nc2)C)ncn1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C16H16N10O/c1-11-4-21-26(7-11)15-3-13(17-10-18-15)12-5-20-25(8-12)9-16(27)22-14-6-19-24(2)23-14/h3-8,10H,9H2,1-2H3,(H,22,23,27)
• InChIKey: NZRNBNVWUOVXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: N-(2-methyl-1,2,3-triazol-4-yl)-2-{4-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrazol-1-yl}acetamide
• Synonyms: 2-{4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827722
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9614659
• LogD (pH = 7.4): 0.9630945
• Log P: 0.9632713
• Molar Refractivity: 122.6137 cm^3
• Polarizability: 36.677315 Å^3
• Polar Surface Area: 121.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.53
• LOG S: -2.31
• Polar Surface Area: 121.23 Å^2
• Rotatable Bonds: 5