4-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 455509
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(ccn1)CCC1=CCCCC1
• Canonical SMILES: Cc1c(c2nccn2CCC2=CCCCC2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-17-20(22(27)26(24(17)2)19-11-7-4-8-12-19)21-23-14-16-25(21)15-13-18-9-5-3-6-10-18/h4,7-9,11-12,14,16H,3,5-6,10,13,15H2,1-2H3
• InChIKey: CTGUZSNEQUVFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-{1-[2-(cyclohex-1-en-1-yl)ethyl]imidazol-2-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-[1-(2-cyclohex-1-en-1-ylethyl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4428566
• LogD (pH = 7.4): 3.4451005
• Log P: 3.4451294
• Molar Refractivity: 109.4706 cm^3
• Polarizability: 41.061237 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -4.68
• Polar Surface Area: 44.75 Å^2
• Rotatable Bonds: 5