1-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 489214
• Molecular Formular: C16H16ClFN6O
• Molecular Mass: 362.7892432
• Monoisotopic Mass: 362.10581506
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H16ClFN6O/c1-2-23-6-5-19-15(23)8-20-16(25)14-10-24(22-21-14)9-11-3-4-12(18)7-13(11)17/h3-7,10H,2,8-9H2,1H3,(H,20,25)
• InChIKey: PWVSGHJWLKQUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-ethylimidazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.634907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6738616
• LogD (pH = 7.4): 2.1943748
• Log P: 2.21127
• Molar Refractivity: 103.095 cm^3
• Polarizability: 33.9878 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -4.74
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5