1-cyclohexyl-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase ID: 657643
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O3/c1-28-18-8-9-19(20(12-18)29-2)22-16(13-23-24-22)14-25-10-11-26(21(27)15-25)17-6-4-3-5-7-17/h8-9,12-13,17H,3-7,10-11,14-15H2,1-2H3,(H,23,24)
• InChIKey: HYWADYOPXNWPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• Synonyms: 1-cyclohexyl-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.31064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0986667
• LogD (pH = 7.4): 2.6674433
• Log P: 2.6826982
• Molar Refractivity: 112.7241 cm^3
• Polarizability: 44.65215 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -3.1
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 4