1-[(2,6-difluorophenyl)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 343033
• Molecular Formular: C16H16F2N6O
• Molecular Mass: 346.3346464
• Monoisotopic Mass: 346.1353656
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C16H16F2N6O/c1-10-11(7-23(2)21-10)6-19-16(25)15-9-24(22-20-15)8-12-13(17)4-3-5-14(12)18/h3-5,7,9H,6,8H2,1-2H3,(H,19,25)
• InChIKey: IJWOZZZLMANWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,6-difluorobenzyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5902815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7732686
• LogD (pH = 7.4): 1.7739433
• Log P: 1.773977
• Molar Refractivity: 110.0744 cm^3
• Polarizability: 31.735521 Å^3
• Polar Surface Area: 77.63 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: 1.07
• LOG S: -4.92
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5