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

• ChemBase ID: 570271
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1nc(cc1C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCn1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)17-5-7-19(8-6-17)24-13-18(12-20(24)26)21(27)22-9-10-25-16(4)11-15(3)23-25/h5-8,11,14,18H,9-10,12-13H2,1-4H3,(H,22,27)
• InChIKey: IPXZLXXHFIBFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8999528
• LogD (pH = 7.4): 1.9028946
• Log P: 1.9029322
• Molar Refractivity: 116.6614 cm^3
• Polarizability: 40.26816 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -4.0
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6