2-[4-(3-acetamidophenyl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 554131
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1(nc(c(c1C)c1cc(NC(=O)C)ccc1)C)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)c1cccc(c1)NC(=O)C)C)Nc1cnn(n1)C
• InChI: InChI=1S/C18H21N7O2/c1-11-18(14-6-5-7-15(8-14)20-13(3)26)12(2)25(22-11)10-17(27)21-16-9-19-24(4)23-16/h5-9H,10H2,1-4H3,(H,20,26)(H,21,23,27)
• InChIKey: RMPXLEJGLYVHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-acetamidophenyl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(3-acetamidophenyl)-3,5-dimethylpyrazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-{4-[3-(acetylamino)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8273945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8746266
• LogD (pH = 7.4): 0.87570584
• Log P: 0.8758758
• Molar Refractivity: 127.2092 cm^3
• Polarizability: 38.65502 Å^3
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.19
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 5