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

• ChemBase ID: 492344
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(c1ncccc1O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C16H20N4O2/c1-2-11-9-18-19-14(11)12-5-4-8-20(10-12)16(22)15-13(21)6-3-7-17-15/h3,6-7,9,12,21H,2,4-5,8,10H2,1H3,(H,18,19)
• InChIKey: AJRDCTFYEQZMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.52285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1986244
• LogD (pH = 7.4): 1.9660889
• Log P: 2.2028182
• Molar Refractivity: 84.3527 cm^3
• Polarizability: 31.380909 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -2.98
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3