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

• ChemBase ID: 820655
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C21H30N4O4/c1-13(2)25(12-16-6-7-19(26)23-16)11-15-10-22-24-20(15)14-8-17(27-3)21(29-5)18(9-14)28-4/h8-10,13,16H,6-7,11-12H2,1-5H3,(H,22,24)(H,23,26)
• InChIKey: QPKNGHOKJQJEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.796167
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3146352
• LogD (pH = 7.4): 0.30100268
• Log P: 1.8609042
• Molar Refractivity: 111.5684 cm^3
• Polarizability: 44.215733 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.34
• LOG S: -0.72
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 5