1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 464397
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: n1(ncc(c1)CN1C(=O)CCC1CCNCc1cc(OC)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1Cc1cnn(c1)c1cccc(c1)OC
• InChI: InChI=1S/C25H30N4O3/c1-31-23-7-3-5-19(13-23)15-26-12-11-21-9-10-25(30)28(21)17-20-16-27-29(18-20)22-6-4-8-24(14-22)32-2/h3-8,13-14,16,18,21,26H,9-12,15,17H2,1-2H3
• InChIKey: ONNGJNQRDUEBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5580214
• LogD (pH = 7.4): 0.51597047
• Log P: 2.6188123
• Molar Refractivity: 124.9279 cm^3
• Polarizability: 48.7703 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.29
• LOG S: -3.63
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8