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

• ChemBase ID: 604609
• Molecular Formular: C20H19N7O2
• Molecular Mass: 389.41056
• Monoisotopic Mass: 389.16002288
• SMILES: n1(nc(c2c1cccc2)c1cc(NC(=O)C)ccc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Cn1nc(c2c1cccc2)c1cccc(c1)NC(=O)C)Nc1cnn(n1)C
• InChI: InChI=1S/C20H19N7O2/c1-13(28)22-15-7-5-6-14(10-15)20-16-8-3-4-9-17(16)27(25-20)12-19(29)23-18-11-21-26(2)24-18/h3-11H,12H2,1-2H3,(H,22,28)(H,23,24,29)
• InChIKey: VWANXPQXYLJMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9496589
• LogD (pH = 7.4): 1.9495181
• Log P: 1.9496725
• Molar Refractivity: 133.4237 cm^3
• Polarizability: 42.62281 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: 2.03
• LOG S: -3.77
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 5