N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-[3-(pyrimidin-5-yl)-1H-indazol-1-yl]acetamide

• ChemBase ID: 497155
• Molecular Formular: C16H14N8O
• Molecular Mass: 334.33536
• Monoisotopic Mass: 334.12905711
• SMILES: n1(nc(c2c1cccc2)c1cncnc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Cn1nc(c2c1cccc2)c1cncnc1)Nc1cnn(n1)C
• InChI: InChI=1S/C16H14N8O/c1-23-19-8-14(21-23)20-15(25)9-24-13-5-3-2-4-12(13)16(22-24)11-6-17-10-18-7-11/h2-8,10H,9H2,1H3,(H,20,21,25)
• InChIKey: KQZQBIRSSUMXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-[3-(pyrimidin-5-yl)-1H-indazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-methyl-1,2,3-triazol-4-yl)-2-[3-(pyrimidin-5-yl)indazol-1-yl]acetamide
• Synonyms: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-(3-pyrimidin-5-yl-1H-indazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827432
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7884399
• LogD (pH = 7.4): 0.7882974
• Log P: 0.78845173
• Molar Refractivity: 115.225 cm^3
• Polarizability: 35.965027 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: 0.67
• LOG S: -2.21
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 4