5-oxo-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 670983
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)CC(C(=O)NCc2c(n3nccc3)cccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C21H21N5O2/c27-20-12-17(14-25(20)15-18-7-3-4-9-22-18)21(28)23-13-16-6-1-2-8-19(16)26-11-5-10-24-26/h1-11,17H,12-15H2,(H,23,28)
• InChIKey: BPRYPMDUELWFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxo-N-{[2-(pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 5-oxo-N-[2-(1H-pyrazol-1-yl)benzyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8202734
• LogD (pH = 7.4): 0.83778816
• Log P: 0.8380164
• Molar Refractivity: 104.8672 cm^3
• Polarizability: 40.6737 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.03
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6