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

• ChemBase ID: 585384
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: n1(nc(cc1C)C)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NCCn2nc(cc2C)C)CCC(=O)N1
• InChI: InChI=1S/C22H30N4O3/c1-16-14-17(2)26(25-16)13-12-23-20(27)8-10-22(11-9-21(28)24-22)15-18-4-6-19(29-3)7-5-18/h4-7,14H,8-13,15H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: GDUNIJKJFODVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.237313
• LogD (pH = 7.4): 1.2402549
• Log P: 1.2402927
• Molar Refractivity: 122.64 cm^3
• Polarizability: 42.883965 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.25
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8