4-(cyclohex-3-en-1-yl)-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3-triazole

• ChemBase ID: 603095
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: n1c([nH]nc1c1ccccc1)Cn1nnc(c1)C1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)c1nnn(c1)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6/c1-3-7-13(8-4-1)15-11-23(22-19-15)12-16-18-17(21-20-16)14-9-5-2-6-10-14/h1-3,5-6,9-11,13H,4,7-8,12H2,(H,18,20,21)
• InChIKey: BRKIAZOSSAWXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohex-3-en-1-yl)-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(cyclohex-3-en-1-yl)-1-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1,2,3-triazole
• Synonyms: 4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.056766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6025603
• LogD (pH = 7.4): 3.593508
• Log P: 3.6027076
• Molar Refractivity: 112.4409 cm^3
• Polarizability: 33.813026 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: 3.2
• LOG S: -4.17
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4