N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 315093
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(OC)ccc1)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCc2cnn(c2)c2ccccc2OC)CCC(=O)N1
• InChI: InChI=1S/C26H30N4O4/c1-33-21-7-5-6-19(14-21)15-26(13-11-25(32)29-26)12-10-24(31)27-16-20-17-28-30(18-20)22-8-3-4-9-23(22)34-2/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H,27,31)(H,29,32)
• InChIKey: STFGLJMHXXAINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: 3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}propanamide
• Synonyms: 3-[2-(3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3323708
• LogD (pH = 7.4): 2.3324
• Log P: 2.3324006
• Molar Refractivity: 129.3439 cm^3
• Polarizability: 50.297348 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.83
• LOG S: -3.88
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8