3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole

• ChemBase ID: 432905
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(C(=O)N2[C@@H](CC[C@H]2C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: C[C@@H]1CC[C@H](N1C(=O)c1cc([nH]n1)COc1ccccc1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-8-9-13(2)20(12)17(21)16-10-14(18-19-16)11-22-15-6-4-3-5-7-15/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: HHBMYHDDLBYCCA-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole
• IUPAC Traditional name: 3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole
• Synonyms: 3-{[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]carbonyl}-5-(phenoxymethyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.07599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6870105
• LogD (pH = 7.4): 2.6861305
• Log P: 2.6870232
• Molar Refractivity: 85.5771 cm^3
• Polarizability: 32.409523 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.52
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4