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

• ChemBase ID: 523778
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(n(nc1C)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-16(14(2)23(3)22-13)9-10-19(25)21-15-11-20(26)24(12-15)17-7-5-6-8-18(17)27-4/h5-8,15H,9-12H2,1-4H3,(H,21,25)
• InChIKey: WYACTZVRXMDPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.24089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9725024
• LogD (pH = 7.4): 0.97499084
• Log P: 0.9750227
• Molar Refractivity: 113.6717 cm^3
• Polarizability: 39.11857 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.62
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6