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

• ChemBase ID: 631994
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(nc(c1)C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1cc(nn1C)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)15-5-7-17(8-6-15)24-12-16(10-19(24)25)20(26)21-11-18-9-14(3)22-23(18)4/h5-9,13,16H,10-12H2,1-4H3,(H,21,26)
• InChIKey: OAFVPAGSEMHTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 111.9128 cm^3
• Polarizability: 38.424164 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.044234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5452764
• LogD (pH = 7.4): 1.5461136
• Log P: 1.5461242

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.06