1-[2-(cyclohex-1-en-1-yl)ethyl]-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase ID: 315787
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: n1nn(cc1c1cc(n2nccc2)ccc1)CCC1=CCCCC1
• Canonical SMILES: C1CCC(=CC1)CCn1nnc(c1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N5/c1-2-6-16(7-3-1)10-13-23-15-19(21-22-23)17-8-4-9-18(14-17)24-12-5-11-20-24/h4-6,8-9,11-12,14-15H,1-3,7,10,13H2
• InChIKey: ZUABMXNTBRFYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohex-1-en-1-yl)ethyl]-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-(cyclohex-1-en-1-yl)ethyl]-4-[3-(pyrazol-1-yl)phenyl]-1,2,3-triazole
• Synonyms: 1-(2-cyclohex-1-en-1-ylethyl)-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.214385
• LogD (pH = 7.4): 4.2144423
• Log P: 4.2144427
• Molar Refractivity: 107.7173 cm^3
• Polarizability: 38.02628 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.19
• LOG S: -5.11
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5