2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoline-4-carboxylic acid

• ChemBase ID: 639489
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C20H22N4O2/c1-2-13-11-21-23-19(13)14-6-5-9-24(12-14)18-10-16(20(25)26)15-7-3-4-8-17(15)22-18/h3-4,7-8,10-11,14H,2,5-6,9,12H2,1H3,(H,21,23)(H,25,26)
• InChIKey: JXQDLEJESVHLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]quinoline-4-carboxylic acid
• Synonyms: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoline-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4378552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.684379
• LogD (pH = 7.4): 0.95262057
• Log P: 3.6077485
• Molar Refractivity: 101.9485 cm^3
• Polarizability: 38.812534 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -4.19
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4