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

• ChemBase ID: 827561
• Molecular Formular: C12H15N7
• Molecular Mass: 257.2944
• Monoisotopic Mass: 257.13889352
• SMILES: c1(n(Cc2n(cnn2)CCC)ccn1)c1nc[nH]c1
• Canonical SMILES: CCCn1cnnc1Cn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C12H15N7/c1-2-4-19-9-16-17-11(19)7-18-5-3-14-12(18)10-6-13-8-15-10/h3,5-6,8-9H,2,4,7H2,1H3,(H,13,15)
• InChIKey: PZNYBCQSQMENEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.29569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.011834027
• LogD (pH = 7.4): 0.18895245
• Log P: 0.19232671
• Molar Refractivity: 82.8738 cm^3
• Polarizability: 26.977785 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.45
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5