6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 399473
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(c(cn[nH]1)CC)C1CCN(c2ncc(C(=O)O)cc2)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C16H20N4O2/c1-2-11-10-18-19-15(11)12-5-7-20(8-6-12)14-4-3-13(9-17-14)16(21)22/h3-4,9-10,12H,2,5-8H2,1H3,(H,18,19)(H,21,22)
• InChIKey: AYLGCGBEYZCLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.829763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.774859
• LogD (pH = 7.4): -0.17968188
• Log P: 0.81937444
• Molar Refractivity: 85.9691 cm^3
• Polarizability: 31.322882 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: 2.36
• LOG S: -3.41
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4