1-(adamantan-2-yl)-4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazole

• ChemBase ID: 494519
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: n1(nnc(c1)C1CC=CCC1)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: C1=CCC(CC1)c1nnn(c1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C18H25N3/c1-2-4-14(5-3-1)17-11-21(20-19-17)18-15-7-12-6-13(9-15)10-16(18)8-12/h1-2,11-16,18H,3-10H2
• InChIKey: SKTDSGHNCXEGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-2-yl)-4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(adamantan-2-yl)-4-(cyclohex-3-en-1-yl)-1,2,3-triazole
• Synonyms: 1-(2-adamantyl)-4-cyclohex-3-en-1-yl-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0789795
• LogD (pH = 7.4): 4.0789833
• Log P: 4.0789833
• Molar Refractivity: 95.6789 cm^3
• Polarizability: 32.41071 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.46
• LOG S: -5.08
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2