1-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 825739
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)16-11-17(22(3)21-16)19(25)20-12-14-6-8-15(9-7-14)23-10-4-5-18(23)24/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,20,25)
• InChIKey: VZPOIKNAHYBQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-2-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• Synonyms: 3-isopropyl-1-methyl-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8234919
• LogD (pH = 7.4): 1.8235672
• Log P: 1.8235682
• Molar Refractivity: 108.0937 cm^3
• Polarizability: 36.45378 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.72
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5