N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 535823
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)CC(C(=O)NCc2n[nH]c(c2)C2CC2)C1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccc(cc1)C)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-13-2-4-14(5-3-13)11-24-12-16(8-19(24)25)20(26)21-10-17-9-18(23-22-17)15-6-7-15/h2-5,9,15-16H,6-8,10-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: VCQOBHFFJJKNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.410684
• LogD (pH = 7.4): 1.4108046
• Log P: 1.4108063
• Molar Refractivity: 99.7341 cm^3
• Polarizability: 37.791065 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.81
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6