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

• ChemBase ID: 620320
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C20H28N4O3/c1-13(2)24(12-15-5-8-19(25)22-15)11-14-10-21-23-20(14)17-7-6-16(26-3)9-18(17)27-4/h6-7,9-10,13,15H,5,8,11-12H2,1-4H3,(H,21,23)(H,22,25)
• InChIKey: WHAKDZZVNZNLAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1546237
• LogD (pH = 7.4): 0.4629171
• Log P: 2.0185754
• Molar Refractivity: 105.1052 cm^3
• Polarizability: 41.69721 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -0.66
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5