3-benzyl-5-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-1H-1,2,4-triazole

• ChemBase ID: 765176
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: C12(c3nc(n[nH]3)Cc3ccccc3)CC3(n4ncnc4)CC(C2)CC(C1)C3
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)C12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C21H24N6/c1-2-4-15(5-3-1)7-18-24-19(26-25-18)20-8-16-6-17(9-20)11-21(10-16,12-20)27-14-22-13-23-27/h1-5,13-14,16-17H,6-12H2,(H,24,25,26)
• InChIKey: BQXDATUDUPPOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-[3-(1,2,4-triazol-1-yl)adamantan-1-yl]-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.368373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.362015
• LogD (pH = 7.4): 3.3580635
• Log P: 3.3625848
• Molar Refractivity: 116.0074 cm^3
• Polarizability: 39.19724 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.38
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4