3-{[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole

• ChemBase ID: 861221
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)Cc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1Cn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C19H21N7/c1-3-9-25-13-22-24-17(25)11-26-12-21-18(15-7-5-4-6-8-15)19(26)16-10-20-14(2)23-16/h4-8,10,12-13H,3,9,11H2,1-2H3,(H,20,23)
• InChIKey: CEJARJKXECNEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{[5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}-4-propyl-1,2,4-triazole
• Synonyms: 2-methyl-5'-phenyl-3'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.642026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2220325
• LogD (pH = 7.4): 1.8710985
• Log P: 1.8909234
• Molar Refractivity: 101.9908 cm^3
• Polarizability: 40.38711 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.0
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6