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

• ChemBase ID: 561577
• Molecular Formular: C14H14N6O3
• Molecular Mass: 314.29936
• Monoisotopic Mass: 314.11273834
• SMILES: c1(nn(c2c1cccc2)CC(=O)Nc1nnn(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2c1cccc2)CC(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C14H14N6O3/c1-19-7-11(16-18-19)15-12(21)8-20-10-6-4-3-5-9(10)13(17-20)14(22)23-2/h3-7H,8H2,1-2H3,(H,15,21)
• InChIKey: NMOPSEZHZBFTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.844382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.163036
• LogD (pH = 7.4): 1.1628897
• Log P: 1.163038
• Molar Refractivity: 104.8782 cm^3
• Polarizability: 31.299427 Å^3
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -1.9
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 5