1-(pyridin-3-yl)-2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethan-1-ol

• ChemBase ID: 328900
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1n(cc(n1)CC1=C(CCCC1(C)C)C)CC(c1cnccc1)O
• Canonical SMILES: CC1=C(Cc2nnn(c2)CC(c2cccnc2)O)C(CCC1)(C)C
• InChI: InChI=1S/C19H26N4O/c1-14-6-4-8-19(2,3)17(14)10-16-12-23(22-21-16)13-18(24)15-7-5-9-20-11-15/h5,7,9,11-12,18,24H,4,6,8,10,13H2,1-3H3
• InChIKey: BXACWCUECFMXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)-2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 1-(pyridin-3-yl)-2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1,2,3-triazol-1-yl}ethanol
• Synonyms: 1-pyridin-3-yl-2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.690226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6988654
• LogD (pH = 7.4): 2.7542515
• Log P: 2.7550178
• Molar Refractivity: 106.2611 cm^3
• Polarizability: 36.61346 Å^3
• Polar Surface Area: 63.83 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: 3.7
• LOG S: -3.44
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5