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

• ChemBase ID: 760104
• Molecular Formular: C17H18F2N6O
• Molecular Mass: 360.3612264
• Monoisotopic Mass: 360.15101567
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCCn1ccnc1C
• InChI: InChI=1S/C17H18F2N6O/c1-12-20-7-9-24(12)8-3-6-21-17(26)16-11-25(23-22-16)10-13-14(18)4-2-5-15(13)19/h2,4-5,7,9,11H,3,6,8,10H2,1H3,(H,21,26)
• InChIKey: DQOJNEYAFAVCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56734526
• LogD (pH = 7.4): 1.335233
• Log P: 1.5802251
• Molar Refractivity: 103.2135 cm^3
• Polarizability: 33.640648 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -5.1
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7