3-cyclopropyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 601358
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n1c(n(nc1C1CC1)Cc1c(C)cccc1)Cn1c(c(nc1)C)C
• Canonical SMILES: Cc1ccccc1Cn1nc(nc1Cn1cnc(c1C)C)C1CC1
• InChI: InChI=1S/C19H23N5/c1-13-6-4-5-7-17(13)10-24-18(21-19(22-24)16-8-9-16)11-23-12-20-14(2)15(23)3/h4-7,12,16H,8-11H2,1-3H3
• InChIKey: GZMHAMKTMDUFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[(4,5-dimethylimidazol-1-yl)methyl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1-(2-methylbenzyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.3452 cm^3
• Polarizability: 35.78381 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3330972
• LogD (pH = 7.4): 3.2678466
• Log P: 3.4252782

供应商提供(Chembridge)

• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.71