N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase ID: 731916
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1c([nH]nc1C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1CC(CC1=O)C(=O)NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H30N4O2/c1-14(2)17-7-9-19(10-8-17)26-13-18(12-21(26)27)22(28)23-11-5-6-20-15(3)24-25-16(20)4/h7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,28)(H,24,25)
• InChIKey: WPHSKBCLNSIQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.984593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4317932
• LogD (pH = 7.4): 2.4351947
• Log P: 2.4352384
• Molar Refractivity: 111.325 cm^3
• Polarizability: 42.107357 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.51
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7