N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 687923
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C21H21N5O2/c27-20-12-17(14-26(20)11-8-15-4-2-1-3-5-15)23-21(28)19-13-18(24-25-19)16-6-9-22-10-7-16/h1-7,9-10,13,17H,8,11-12,14H2,(H,23,28)(H,24,25)
• InChIKey: XRGIAOIYHAJLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.334169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3349621
• LogD (pH = 7.4): 1.338918
• Log P: 1.3439325
• Molar Refractivity: 105.6737 cm^3
• Polarizability: 41.150673 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -2.25
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6