1-(2-{[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}phenyl)-1H-1,2,4-triazole

• ChemBase ID: 571402
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c1(c2n(ccn2)CCC)n(Cc2c(n3ncnc3)cccc2)ccn1
• Canonical SMILES: CCCn1ccnc1c1nccn1Cc1ccccc1n1cncn1
• InChI: InChI=1S/C18H19N7/c1-2-9-23-10-7-20-17(23)18-21-8-11-24(18)12-15-5-3-4-6-16(15)25-14-19-13-22-25/h3-8,10-11,13-14H,2,9,12H2,1H3
• InChIKey: UYVWAAOICDCXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}phenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-{[2-(1-propylimidazol-2-yl)imidazol-1-yl]methyl}phenyl)-1,2,4-triazole
• Synonyms: 1-propyl-1'-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.5873406
• Log P: 2.5890753
• Molar Refractivity: 118.249 cm^3
• Polarizability: 36.54185 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4715788

供应商提供(Chembridge)

• Log P: 2.64
• LOG S: -3.89
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0