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

• ChemBase ID: 441322
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)CNCc1c(n[nH]c1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N4O3/c27-21-2-1-9-26(21)18-6-3-15(4-7-18)11-23-12-17-13-24-25-22(17)16-5-8-19-20(10-16)29-14-28-19/h3-8,10,13,23H,1-2,9,11-12,14H2,(H,24,25)
• InChIKey: KJKXJEQNBGFDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46162045
• LogD (pH = 7.4): 1.0536256
• Log P: 2.5453403
• Molar Refractivity: 109.0113 cm^3
• Polarizability: 43.17581 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.1
• LOG S: -3.48
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6