(3R,4R)-4-ethyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol

• ChemBase ID: 542901
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)cc(n[nH]1)c1ncccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C16H20N4O3/c1-2-16(23)6-8-20(10-14(16)21)15(22)13-9-12(18-19-13)11-5-3-4-7-17-11/h3-5,7,9,14,21,23H,2,6,8,10H2,1H3,(H,18,19)/t14-,16-/m1/s1
• InChIKey: MXEWSGNVQGLBFJ-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.826912
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.12732251
• LogD (pH = 7.4): 0.11198375
• Log P: 0.12754092
• Molar Refractivity: 84.7136 cm^3
• Polarizability: 33.44805 Å^3
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.19
• LOG S: -1.8
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 3