4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 541155
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-2-16-12-23-24-20(16)17-5-8-25(9-6-17)21(28)18-10-19(27)26(14-18)13-15-4-3-7-22-11-15/h3-4,7,11-12,17-18H,2,5-6,8-10,13-14H2,1H3,(H,23,24)
• InChIKey: GEJRSGIYQQYVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47292736
• LogD (pH = 7.4): 0.5443282
• Log P: 0.5453396
• Molar Refractivity: 107.3815 cm^3
• Polarizability: 40.66169 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.36
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5