methyl 1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-indazole-3-carboxylate

• ChemBase ID: 499523
• Molecular Formular: C14H14N6O3
• Molecular Mass: 314.29936
• Monoisotopic Mass: 314.11273834
• SMILES: c1(nn(c2c1cccc2)CC(=O)Nc1nn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2c1cccc2)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C14H14N6O3/c1-19-15-7-11(17-19)16-12(21)8-20-10-6-4-3-5-9(10)13(18-20)14(22)23-2/h3-7H,8H2,1-2H3,(H,16,17,21)
• InChIKey: KEZMBDNEUNPUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-indazole-3-carboxylate
• IUPAC Traditional name: methyl 1-{[(2-methyl-1,2,3-triazol-4-yl)carbamoyl]methyl}indazole-3-carboxylate
• Synonyms: methyl 1-{2-[(2-methyl-2H-1,2,3-triazol-4-yl)amino]-2-oxoethyl}-1H-indazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Log P: 0.8682137
• Molar Refractivity: 105.4498 cm^3
• Polarizability: 31.285707 Å^3
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.827431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8682117
• LogD (pH = 7.4): 0.8680595

供应商提供(Chembridge)

• Log P: 1.19
• LOG S: -2.39
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1