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

• ChemBase ID: 570553
• Molecular Formular: C16H16F2N6O
• Molecular Mass: 346.3346464
• Monoisotopic Mass: 346.1353656
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C16H16F2N6O/c1-10-6-19-15(20-10)9-23(2)16(25)14-8-24(22-21-14)7-11-12(17)4-3-5-13(11)18/h3-6,8H,7,9H2,1-2H3,(H,19,20)
• InChIKey: HVRHRYZSOZCXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89619684
• LogD (pH = 7.4): 1.5052857
• Log P: 1.5244895
• Molar Refractivity: 98.3495 cm^3
• Polarizability: 31.821186 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -4.32
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5