5-[({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase ID: 844814
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(C(C)C)CC1CCC(=O)N1)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-18(2)28(17-21-12-13-24(30)26-21)15-20-16-29(22-9-5-4-6-10-22)27-25(20)19-8-7-11-23(14-19)31-3/h4-11,14,16,18,21H,12-13,15,17H2,1-3H3,(H,26,30)
• InChIKey: WKCSYMPWPSZTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-{[isopropyl({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• Synonyms: 5-[(isopropyl{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.277926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8146966
• LogD (pH = 7.4): 2.4550195
• Log P: 3.9578812
• Molar Refractivity: 123.3163 cm^3
• Polarizability: 49.49975 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.02
• LOG S: -2.87
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6