1-[(2,6-difluorophenyl)methyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 768993
• Molecular Formular: C12H10F2N8O
• Molecular Mass: 320.2576064
• Monoisotopic Mass: 320.09456342
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCc1nnn[nH]1
• InChI: InChI=1S/C12H10F2N8O/c13-8-2-1-3-9(14)7(8)5-22-6-10(16-21-22)12(23)15-4-11-17-19-20-18-11/h1-3,6H,4-5H2,(H,15,23)(H,17,18,19,20)
• InChIKey: QFYLDKDGVPWEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,6-difluorobenzyl)-N-(1H-tetrazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.113039
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.65769714
• LogD (pH = 7.4): -1.0592042
• Log P: 0.5437031
• Molar Refractivity: 88.1671 cm^3
• Polarizability: 26.684835 Å^3
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.81
• LOG S: -2.15
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5