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

• ChemBase ID: 758228
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O/c1-13(2)24(12-18-7-8-19(25)22-18)11-17-10-21-23-20(17)16-6-5-14(3)15(4)9-16/h5-6,9-10,13,18H,7-8,11-12H2,1-4H3,(H,21,23)(H,22,25)
• InChIKey: PIZUUTFIJZJKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1848351
• LogD (pH = 7.4): 1.8001835
• Log P: 3.360761
• Molar Refractivity: 102.2612 cm^3
• Polarizability: 40.215485 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -1.58
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5