N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 825386
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-20-14(9-13(19-20)11-5-3-2-4-6-11)16(22)18-12-7-8-17-10-15(12)21/h2-6,9,12,15,17,21H,7-8,10H2,1H3,(H,18,22)/t12-,15-/m1/s1
• InChIKey: IKUBYOZKPCDXSL-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methyl-5-phenylpyrazole-3-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1083
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7753026
• LogD (pH = 7.4): -1.6058275
• Log P: 0.38196257
• Molar Refractivity: 94.8317 cm^3
• Polarizability: 33.308437 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.38
• LOG S: -2.38
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3