1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 371966
• Molecular Formular: C16H17ClFN5
• Molecular Mass: 333.7910832
• Monoisotopic Mass: 333.11565147
• SMILES: n1(c(nc(n1)C)Cc1c([nH]nc1C)C)Cc1c(Cl)cccc1F
• Canonical SMILES: Cc1nc(n(n1)Cc1c(F)cccc1Cl)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H17ClFN5/c1-9-12(10(2)21-20-9)7-16-19-11(3)22-23(16)8-13-14(17)5-4-6-15(13)18/h4-6H,7-8H2,1-3H3,(H,20,21)
• InChIKey: PGCKTSMWTCLURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1,2,4-triazole
• Synonyms: 1-(2-chloro-6-fluorobenzyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2971742
• LogD (pH = 7.4): 3.300625
• Log P: 3.3006692
• Molar Refractivity: 100.9849 cm^3
• Polarizability: 32.654934 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.01
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4