1-[3-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]pyrrolidin-2-one

• ChemBase ID: 378089
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(c(c[nH]n1)CNCCCN1C(=O)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1CCCN1CCCNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N4O/c1-14-6-7-16(11-15(14)2)19-17(13-21-22-19)12-20-8-4-10-23-9-3-5-18(23)24/h6-7,11,13,20H,3-5,8-10,12H2,1-2H3,(H,21,22)
• InChIKey: PDAPTOXEPCFIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74786943
• LogD (pH = 7.4): 0.33049893
• Log P: 2.4281986
• Molar Refractivity: 97.891 cm^3
• Polarizability: 38.369877 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -2.51
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7