1-cyclopentyl-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase ID: 595419
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c12n(ncc1CNC(=O)C1CN(C(=O)C1)C1CCCC1)cccn2
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H21N5O2/c23-15-8-12(11-21(15)14-4-1-2-5-14)17(24)19-9-13-10-20-22-7-3-6-18-16(13)22/h3,6-7,10,12,14H,1-2,4-5,8-9,11H2,(H,19,24)
• InChIKey: WSVLMIACZFBMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• Synonyms: 1-cyclopentyl-5-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19833519
• LogD (pH = 7.4): 0.19835374
• Log P: 0.19835398
• Molar Refractivity: 98.7008 cm^3
• Polarizability: 33.637318 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.45
• LOG S: -2.51
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 4