1-(2-fluorophenyl)-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 697825
• Molecular Formular: C18H22FN5
• Molecular Mass: 327.3991832
• Monoisotopic Mass: 327.18592395
• SMILES: n1(c(nc(n1)CC(C)C)CCn1c(ncc1)C)c1c(F)cccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1ccnc1C)c1ccccc1F)C
• InChI: InChI=1S/C18H22FN5/c1-13(2)12-17-21-18(8-10-23-11-9-20-14(23)3)24(22-17)16-7-5-4-6-15(16)19/h4-7,9,11,13H,8,10,12H2,1-3H3
• InChIKey: KGGLJGLCOOEFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-fluorophenyl)-5-[2-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
• Synonyms: 1-(2-fluorophenyl)-3-isobutyl-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6298358
• LogD (pH = 7.4): 3.4810846
• Log P: 3.7315135
• Molar Refractivity: 93.1423 cm^3
• Polarizability: 35.163532 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -4.63
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6